N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C28H30F3N3O3 — CID 159284157

IUPACN-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)C1CCC([C@H](O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H30F3N3O3/c29-28(30,31)26-23(18-34(33-26)22-10-5-2-6-11-22)27(37)32-17-7-12-24(35)19-13-15-21(16-14-19)25(36)20-8-3-1-4-9-20/h1-6,8-11,18-19,21,25,36H,7,12-17H2,(H,32,37)/t19?,21?,25-/m1/s1
InChIKeyBZOVAZNMKPDLNJ-BPOAOHNVSA-N
MW513.56 g/mol
LogP5.51
Rot. Bonds9

About N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 159284157) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID159284157
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC NameN-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)C1CCC([C@H](O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H30F3N3O3/c29-28(30,31)26-23(18-34(33-26)22-10-5-2-6-11-22)27(37)32-17-7-12-24(35)19-13-15-21(16-14-19)25(36)20-8-3-1-4-9-20/h1-6,8-11,18-19,21,25,36H,7,12-17H2,(H,32,37)/t19?,21?,25-/m1/s1
InChIKeyBZOVAZNMKPDLNJ-BPOAOHNVSA-N
XLogP5.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159284156
N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159850667
N-[4-oxo-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158906916
N-[4-oxo-4-(2-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158108015
N-[4-oxo-4-(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 149355734
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687095
N-[4-[4-(4-bromo-5-phenyl-1,3-oxazol-2-yl)cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methyl 5-phenyl-2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3-oxazole-4-carboxylate
CID 159905235
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 160698834
N-[4-oxo-4-(2-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158343959
N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158858702

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 159284157) is N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCCC(=O)C1CCC([C@H](O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BZOVAZNMKPDLNJ-BPOAOHNVSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c29-28(30,31)26-23(18-34(33-26)22-10-5-2-6-11-22)27(37)32-17-7-12-24(35)19-13-15-21(16-14-19)25(36)20-8-3-1-4-9-20/h1-6,8-11,18-19,21,25,36H,7,12-17H2,(H,32,37)/t19?,21?,25-/m1/s1.
What are the key properties of N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 159284157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).