ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate

C26H23F3N4O3S — CID 163214766

IUPACethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)NC(=O)c2c(-c3ccsc3)nnn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N4O3S/c1-3-36-25(35)19-8-6-18(7-9-19)16(2)30-24(34)23-22(20-12-13-37-15-20)31-32-33(23)14-17-4-10-21(11-5-17)26(27,28)29/h4-13,15-16H,3,14H2,1-2H3,(H,30,34)/t16-/m0/s1
InChIKeyWMKDGZGISFZORA-INIZCTEOSA-N
MW528.56 g/mol
LogP5.74
Rot. Bonds8

About ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate

ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate (PubChem CID 163214766) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate
PubChem CID163214766
Molecular FormulaC26H23F3N4O3S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC Nameethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)NC(=O)c2c(-c3ccsc3)nnn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N4O3S/c1-3-36-25(35)19-8-6-18(7-9-19)16(2)30-24(34)23-22(20-12-13-37-15-20)31-32-33(23)14-17-4-10-21(11-5-17)26(27,28)29/h4-13,15-16H,3,14H2,1-2H3,(H,30,34)/t16-/m0/s1
InChIKeyWMKDGZGISFZORA-INIZCTEOSA-N
XLogP5.74
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773148
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155528854
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate
CID 171616753
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
CID 46596027
ethyl (4R)-6-methyl-2-oxo-1-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 98426825
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate (CID 163214766) is ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate is CCOC(=O)c1ccc([C@H](C)NC(=O)c2c(-c3ccsc3)nnn2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is WMKDGZGISFZORA-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-3-36-25(35)19-8-6-18(7-9-19)16(2)30-24(34)23-22(20-12-13-37-15-20)31-32-33(23)14-17-4-10-21(11-5-17)26(27,28)29/h4-13,15-16H,3,14H2,1-2H3,(H,30,34)/t16-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate?
ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 528.56 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 163214766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).