4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid

C27H19F3N4O3S — CID 176772794

IUPAC4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cccs3)cc3nnn(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C27H19F3N4O3S/c28-27(29,30)20-9-5-17(6-10-20)15-34-24-21(12-19(13-22(24)32-33-34)23-2-1-11-38-23)25(35)31-14-16-3-7-18(8-4-16)26(36)37/h1-13H,14-15H2,(H,31,35)(H,36,37)
InChIKeyRLUJATIXKDKRCC-UHFFFAOYSA-N
MW536.54 g/mol
LogP5.86
Rot. Bonds7

About 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772794) has the molecular formula C27H19F3N4O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176772794
Molecular FormulaC27H19F3N4O3S
Molecular Weight536.54 g/mol
Exact Mass536.11
IUPAC Name4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3cccs3)cc3nnn(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C27H19F3N4O3S/c28-27(29,30)20-9-5-17(6-10-20)15-34-24-21(12-19(13-22(24)32-33-34)23-2-1-11-38-23)25(35)31-14-16-3-7-18(8-4-16)26(36)37/h1-13H,14-15H2,(H,31,35)(H,36,37)
InChIKeyRLUJATIXKDKRCC-UHFFFAOYSA-N
XLogP5.86
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-2-ylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772850
4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773148
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
N-benzyl-4-thiophen-2-ylbenzamide
CID 3677900
4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid
CID 176772329
4-[[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773014
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid (CID 176772794) is 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3cccs3)cc3nnn(Cc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is RLUJATIXKDKRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O3S/c28-27(29,30)20-9-5-17(6-10-20)15-34-24-21(12-19(13-22(24)32-33-34)23-2-1-11-38-23)25(35)31-14-16-3-7-18(8-4-16)26(36)37/h1-13H,14-15H2,(H,31,35)(H,36,37).
What are the key properties of 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 536.54 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).