4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid

C30H21F5N4O3 — CID 175932797

IUPAC4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2nnn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H21F5N4O3/c1-16(18-4-6-19(7-5-18)29(41)42)36-28(40)25-12-21(20-10-23(31)14-24(32)11-20)13-26-27(25)39(38-37-26)15-17-2-8-22(9-3-17)30(33,34)35/h2-14,16H,15H2,1H3,(H,36,40)(H,41,42)/t16-/m0/s1
InChIKeyMKGBOTACRKZITO-INIZCTEOSA-N
MW580.51 g/mol
LogP6.63
Rot. Bonds7

About 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175932797) has the molecular formula C30H21F5N4O3 and a molecular weight of 580.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175932797
Molecular FormulaC30H21F5N4O3
Molecular Weight580.51 g/mol
Exact Mass580.15
IUPAC Name4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2nnn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H21F5N4O3/c1-16(18-4-6-19(7-5-18)29(41)42)36-28(40)25-12-21(20-10-23(31)14-24(32)11-20)13-26-27(25)39(38-37-26)15-17-2-8-22(9-3-17)30(33,34)35/h2-14,16H,15H2,1H3,(H,36,40)(H,41,42)/t16-/m0/s1
InChIKeyMKGBOTACRKZITO-INIZCTEOSA-N
XLogP6.63
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
4-[[[3-[(3-chlorophenyl)methyl]-6-(3,5-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771640
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-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772794
4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 175932797) is 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)cc(F)c2)cc2nnn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is MKGBOTACRKZITO-INIZCTEOSA-N. The full InChI is InChI=1S/C30H21F5N4O3/c1-16(18-4-6-19(7-5-18)29(41)42)36-28(40)25-12-21(20-10-23(31)14-24(32)11-20)13-26-27(25)39(38-37-26)15-17-2-8-22(9-3-17)30(33,34)35/h2-14,16H,15H2,1H3,(H,36,40)(H,41,42)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 580.51 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).