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Chemical ID: 6191568

c1cc(oc1)C(=O)NCc2nnc(n2c3ccc(cc3)F)SCC(=O)Nc4ccc(cc4)F

Chemical ID:

6191568

Name [?]:

N-[[4-(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

SMILES [?]:

c1cc(oc1)C(=O)NCc2nnc(n2c3ccc(cc3)F)SCC(=O)Nc4ccc(cc4)F

InChi [?]:

InChI=1/C22H17F2N5O3S/c23-14-3-7-16(8-4-14)26-20(30)13-33-22-28-27-19(12-25-21(31)18-2-1-11-32-18)29(22)17-9-5-15(24)6-10-17/h1-11H,12-13H2,(H,25,31)(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,29,31,17,19,28,32,16,20,5,9,23,30,18,27,15,3,10,24,6,13,33,21,8,26,11,12,14,25,7,4,22/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCCCOCCONCCNNCNCCCCCCFSCCONCCCCCCF/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇F₂N₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3166
Area:	698.568
Solvation:	-6.14758
Coulombic:	-68.8872

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.465
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.29
LogP (Chemaxon):	2.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value