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

C30H28F3N5O6S — CID 44912786

IUPACethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H28F3N5O6S/c1-4-44-28(41)18-8-11-21(12-9-18)35-26(39)17-45-29-37-36-25(38(29)22-7-5-6-20(15-22)30(31,32)33)16-34-27(40)19-10-13-23(42-2)24(14-19)43-3/h5-15H,4,16-17H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyOCVNGSQBOFLQRM-UHFFFAOYSA-N
MW643.64 g/mol
LogP5.14
Rot. Bonds12

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

ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 44912786) has the molecular formula C30H28F3N5O6S and a molecular weight of 643.64 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID44912786
Molecular FormulaC30H28F3N5O6S
Molecular Weight643.64 g/mol
Exact Mass643.17
IUPAC Nameethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H28F3N5O6S/c1-4-44-28(41)18-8-11-21(12-9-18)35-26(39)17-45-29-37-36-25(38(29)22-7-5-6-20(15-22)30(31,32)33)16-34-27(40)19-10-13-23(42-2)24(14-19)43-3/h5-15H,4,16-17H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyOCVNGSQBOFLQRM-UHFFFAOYSA-N
XLogP5.14
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912711
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912782
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
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
ethyl 4-[[2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23965684
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911456
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911960
ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[(3,4,5-triethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44913138
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44912269
5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913063
4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911971

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 44912786) is ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)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-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)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)c3ccc(OC)c(OC)c3)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is OCVNGSQBOFLQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O6S/c1-4-44-28(41)18-8-11-21(12-9-18)35-26(39)17-45-29-37-36-25(38(29)22-7-5-6-20(15-22)30(31,32)33)16-34-27(40)19-10-13-23(42-2)24(14-19)43-3/h5-15H,4,16-17H2,1-3H3,(H,34,40)(H,35,39).
What are the key properties of ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 643.64 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 44912786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).