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Chemical ID: 4717648

COc1ccc(cc1)CSc2nnc(n2c3ccccc3)C(Cc4ccccc4)NC(=O)c5ccc(cc5)F

Chemical ID:

4717648

Name [?]:

4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenyl-ethyl]-benzamide

SMILES [?]:

COc1ccc(cc1)CSc2nnc(n2c3ccccc3)C(Cc4ccccc4)NC(=O)c5ccc(cc5)F

InChi [?]:

InChI=1/C31H27FN4O2S/c1-38-27-18-12-23(13-19-27)21-39-31-35-34-29(36(31)26-10-6-3-7-11-26)28(20-22-8-4-2-5-9-22)33-30(37)24-14-16-25(32)17-15-24/h2-19,28H,20-21H2,1H3,(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,27,19,26,28,18,20,25,29,17,21,5,7,34,38,35,37,4,8,23,9,24,6,33,36,16,3,22,14,31,11,39,30,13,12,15,32,2,10/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:39cCOCCCCCCCSCNNCNCCCCCCCCCCCCCCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s22;s30;d31;s31;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₇FN₄O₂S
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	14.3595
Area:	781.011
Solvation:	-5.16582
Coulombic:	-49.1582

Bond Count [?]

All:	43
Single:	28
Double:	15
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	538.636
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.29
LogP (Chemaxon):	6.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value