N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C28H31F3N4O2 — CID 155546287

IUPACN-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)25-24(19-34-35(25)23-11-5-2-6-12-23)27(37)33-18-21-13-15-22(16-14-21)26(36)32-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18H2,(H,32,36)(H,33,37)
InChIKeyHMPXSYOFBMBHDF-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.91
Rot. Bonds9

About N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 155546287) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID155546287
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC NameN-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)25-24(19-34-35(25)23-11-5-2-6-12-23)27(37)33-18-21-13-15-22(16-14-21)26(36)32-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18H2,(H,32,36)(H,33,37)
InChIKeyHMPXSYOFBMBHDF-UHFFFAOYSA-N
XLogP5.91
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Safimaltib
CID 134609793
SR-318
CID 139030333
N4-(4-fluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2808002
1H-Pyrazole-4-carboxamide, 1,3-diphenyl-5-methyl-N-(phenylmethyl)-
CID 997622
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135869418
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 139030331
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994863
N-Ethyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 24769095
N-Ethyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(6-methyl-1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 45268485
N-(2,4-difluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2811411
N-(3-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494
Tert-butyl 4-[1-(2,4-difluorophenyl)-4-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 16023974

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 155546287) is N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HMPXSYOFBMBHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c29-28(30,31)25-24(19-34-35(25)23-11-5-2-6-12-23)27(37)33-18-21-13-15-22(16-14-21)26(36)32-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18H2,(H,32,36)(H,33,37).
What are the key properties of N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155546287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).