4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid

C28H21F3N4O3S — CID 176773148

IUPAC4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccsc2)cc2nnn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H21F3N4O3S/c1-16(18-4-6-19(7-5-18)27(37)38)32-26(36)23-12-21(20-10-11-39-15-20)13-24-25(23)35(34-33-24)14-17-2-8-22(9-3-17)28(29,30)31/h2-13,15-16H,14H2,1H3,(H,32,36)(H,37,38)/t16-/m0/s1
InChIKeyRVUWIXRMGJWHPG-INIZCTEOSA-N
MW550.56 g/mol
LogP6.42
Rot. Bonds7

About 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176773148) has the molecular formula C28H21F3N4O3S and a molecular weight of 550.56 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID176773148
Molecular FormulaC28H21F3N4O3S
Molecular Weight550.56 g/mol
Exact Mass550.13
IUPAC Name4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccsc2)cc2nnn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H21F3N4O3S/c1-16(18-4-6-19(7-5-18)27(37)38)32-26(36)23-12-21(20-10-11-39-15-20)13-24-25(23)35(34-33-24)14-17-2-8-22(9-3-17)28(29,30)31/h2-13,15-16H,14H2,1H3,(H,32,36)(H,37,38)/t16-/m0/s1
InChIKeyRVUWIXRMGJWHPG-INIZCTEOSA-N
XLogP6.42
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate
CID 163214766
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772794
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
4-[(1S)-1-[[5-(3-methylsulfonylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773182
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299
4-[(1S)-1-[[6-(1,2-oxazol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176772301

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176773148) is 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccsc2)cc2nnn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RVUWIXRMGJWHPG-INIZCTEOSA-N. The full InChI is InChI=1S/C28H21F3N4O3S/c1-16(18-4-6-19(7-5-18)27(37)38)32-26(36)23-12-21(20-10-11-39-15-20)13-24-25(23)35(34-33-24)14-17-2-8-22(9-3-17)28(29,30)31/h2-13,15-16H,14H2,1H3,(H,32,36)(H,37,38)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 550.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176773148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).