4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C34H31FN4O3 — CID 176771700

IUPAC4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(-c2ccc(F)cc2)cc2nnn(Cc3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C34H31FN4O3/c35-29-16-14-26(15-17-29)28-18-30(33(40)36-20-22-6-12-27(13-7-22)34(41)42)32-31(19-28)37-38-39(32)21-23-8-10-25(11-9-23)24-4-2-1-3-5-24/h1-5,8-11,14-19,22,27H,6-7,12-13,20-21H2,(H,36,40)(H,41,42)
InChIKeyCQZXWPMXUXDRPF-UHFFFAOYSA-N
MW562.65 g/mol
LogP6.57
Rot. Bonds8

About 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 176771700) has the molecular formula C34H31FN4O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID176771700
Molecular FormulaC34H31FN4O3
Molecular Weight562.65 g/mol
Exact Mass562.24
IUPAC Name4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(-c2ccc(F)cc2)cc2nnn(Cc3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C34H31FN4O3/c35-29-16-14-26(15-17-29)28-18-30(33(40)36-20-22-6-12-27(13-7-22)34(41)42)32-31(19-28)37-38-39(32)21-23-8-10-25(11-9-23)24-4-2-1-3-5-24/h1-5,8-11,14-19,22,27H,6-7,12-13,20-21H2,(H,36,40)(H,41,42)
InChIKeyCQZXWPMXUXDRPF-UHFFFAOYSA-N
XLogP6.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
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-[(1S)-1-[[5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)indazole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylic acid
CID 176773301
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306437
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
4-[[[6-(4-fluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772340
4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771829
N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]benzamide
CID 90040249
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
CID 143767157

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 176771700) is 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc(-c2ccc(F)cc2)cc2nnn(Cc3ccc(-c4ccccc4)cc3)c12.
What is the InChIKey of 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CQZXWPMXUXDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O3/c35-29-16-14-26(15-17-29)28-18-30(33(40)36-20-22-6-12-27(13-7-22)34(41)42)32-31(19-28)37-38-39(32)21-23-8-10-25(11-9-23)24-4-2-1-3-5-24/h1-5,8-11,14-19,22,27H,6-7,12-13,20-21H2,(H,36,40)(H,41,42).
What are the key properties of 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 562.65 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(4-fluorophenyl)-3-[(4-phenylphenyl)methyl]benzotriazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176771700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).