2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C27H28F3N3O3 — CID 58071746

IUPAC2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(C2CCCCC2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h7-14,19H,2-6,15-16H2,1H3,(H,31,36)(H,34,35)
InChIKeyAJMUOYVRTRJDOY-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.19
Rot. Bonds7

About 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071746) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071746
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(C2CCCCC2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h7-14,19H,2-6,15-16H2,1H3,(H,31,36)(H,34,35)
InChIKeyAJMUOYVRTRJDOY-UHFFFAOYSA-N
XLogP6.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[5-cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071793
2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide
CID 126490143
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071801
4-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 4880235
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001
4-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2211000
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
N-(4-cyclohexylphenyl)-5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 73213157
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 53139433
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
CID 90182032

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071746) is 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(C2CCCCC2)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is AJMUOYVRTRJDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-17-23(15-24(34)35)25(19-5-3-2-4-6-19)32-33(17)16-18-7-13-22(14-8-18)31-26(36)20-9-11-21(12-10-20)27(28,29)30/h7-14,19H,2-6,15-16H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 499.53 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).