4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid

C32H32F3N5O3 — CID 91400895

IUPAC4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H32F3N5O3/c1-21-7-8-24(17-27(21)32(33,34)35)29(28-18-36-20-37-28)39-15-13-26(14-16-39)40(19-22-5-3-2-4-6-22)31(43)38-25-11-9-23(10-12-25)30(41)42/h2-12,17-18,20,26,29H,13-16,19H2,1H3,(H,36,37)(H,38,43)(H,41,42)
InChIKeyMTYXYRNJDMHGJE-UHFFFAOYSA-N
MW591.63 g/mol
LogP6.72
Rot. Bonds8

About 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid

4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid (PubChem CID 91400895) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid
PubChem CID91400895
Molecular FormulaC32H32F3N5O3
Molecular Weight591.63 g/mol
Exact Mass591.25
IUPAC Name4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid
SMILESCc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H32F3N5O3/c1-21-7-8-24(17-27(21)32(33,34)35)29(28-18-36-20-37-28)39-15-13-26(14-16-39)40(19-22-5-3-2-4-6-22)31(43)38-25-11-9-23(10-12-25)30(41)42/h2-12,17-18,20,26,29H,13-16,19H2,1H3,(H,36,37)(H,38,43)(H,41,42)
InChIKeyMTYXYRNJDMHGJE-UHFFFAOYSA-N
XLogP6.72
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
Methyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 10116294
3-[4-[[3-[(4-Cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
CID 11092095
Ggti-2133
CID 16078972
Methyl 4-[[3-[(3-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157117
Methyl 4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157118
Ethyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 44157197
Methyl 4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 44157216
Methyl 4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158376
Methyl 4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158381
Methyl 4-[[3-[(2,4-difluorophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158383
Methyl 4-[[3-[(3-methylphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158385

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid (CID 91400895) is 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid is Cc1ccc(C(c2cnc[nH]2)N2CCC(N(Cc3ccccc3)C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
The InChIKey is MTYXYRNJDMHGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-21-7-8-24(17-27(21)32(33,34)35)29(28-18-36-20-37-28)39-15-13-26(14-16-39)40(19-22-5-3-2-4-6-22)31(43)38-25-11-9-23(10-12-25)30(41)42/h2-12,17-18,20,26,29H,13-16,19H2,1H3,(H,36,37)(H,38,43)(H,41,42).
What are the key properties of 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid?
4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid has a molecular weight of 591.63 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 91400895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).