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Chemical ID: 6190124

c1ccc(cc1)OCC(=O)NCc2nnc(n2c3ccc(cc3)F)SCC(=O)Nc4ccc(cc4)F

Chemical ID:

6190124

Name [?]:

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

SMILES [?]:

c1ccc(cc1)OCC(=O)NCc2nnc(n2c3ccc(cc3)F)SCC(=O)Nc4ccc(cc4)F

InChi [?]:

InChI=1/C25H21F2N5O3S/c26-17-6-10-19(11-7-17)29-24(34)16-36-25-31-30-22(32(25)20-12-8-18(27)9-13-20)14-28-23(33)15-35-21-4-2-1-3-5-21/h1-13H,14-16H2,(H,28,33)(H,29,34)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,32,34,20,22,31,35,19,23,12,8,26,33,21,30,18,4,13,9,27,16,36,24,11,29,14,15,17,10,28,7,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCCCOCCONCCNNCNCCCCCCFSCCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;d27;s27;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁F₂N₅O₃S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0699
Area:	761.586
Solvation:	-7.96979
Coulombic:	-67.5218

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	509.529
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.27
LogP (Chemaxon):	3.4

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value