ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C29H26F3N5O4S — CID 44912711

IUPACethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H26F3N5O4S/c1-3-41-27(40)19-10-12-22(13-11-19)34-25(38)17-42-28-36-35-24(16-33-26(39)20-7-4-6-18(2)14-20)37(28)23-9-5-8-21(15-23)29(30,31)32/h4-15H,3,16-17H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyJVXUXXKYCVVEKG-UHFFFAOYSA-N
MW597.62 g/mol
LogP5.43
Rot. Bonds10

About ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 44912711) has the molecular formula C29H26F3N5O4S and a molecular weight of 597.62 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID44912711
Molecular FormulaC29H26F3N5O4S
Molecular Weight597.62 g/mol
Exact Mass597.17
IUPAC Nameethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H26F3N5O4S/c1-3-41-27(40)19-10-12-22(13-11-19)34-25(38)17-42-28-36-35-24(16-33-26(39)20-7-4-6-18(2)14-20)37(28)23-9-5-8-21(15-23)29(30,31)32/h4-15H,3,16-17H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyJVXUXXKYCVVEKG-UHFFFAOYSA-N
XLogP5.43
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912786
ethyl 4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911893
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948165
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44912724
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44910809
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912782
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052902
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911960

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 44912711) is ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is JVXUXXKYCVVEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4S/c1-3-41-27(40)19-10-12-22(13-11-19)34-25(38)17-42-28-36-35-24(16-33-26(39)20-7-4-6-18(2)14-20)37(28)23-9-5-8-21(15-23)29(30,31)32/h4-15H,3,16-17H2,1-2H3,(H,33,39)(H,34,38).
What are the key properties of ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 597.62 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 44912711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).