N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C30H29F3N4O3 — CID 159850667

IUPACN-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)C1CCC(c2cnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C30H29F3N4O3/c31-30(32,33)27-24(19-37(36-27)23-10-5-2-6-11-23)28(39)34-17-7-12-25(38)20-13-15-21(16-14-20)26-18-35-29(40-26)22-8-3-1-4-9-22/h1-6,8-11,18-21H,7,12-17H2,(H,34,39)
InChIKeyODYZRDCRYNZWPM-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.60
Rot. Bonds9

About N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 159850667) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID159850667
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC NameN-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCCC(=O)C1CCC(c2cnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C30H29F3N4O3/c31-30(32,33)27-24(19-37(36-27)23-10-5-2-6-11-23)28(39)34-17-7-12-25(38)20-13-15-21(16-14-20)26-18-35-29(40-26)22-8-3-1-4-9-22/h1-6,8-11,18-21H,7,12-17H2,(H,34,39)
InChIKeyODYZRDCRYNZWPM-UHFFFAOYSA-N
XLogP6.60
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159284157
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-[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-[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-[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-(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-pyrazin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 158343959
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687095
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
N-[4-oxo-5-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]pentyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 160681383
N-[4-oxo-4-(3-pyridin-3-ylpyrrolidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 160718695
N-[4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 160698834

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 159850667) is N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCCC(=O)C1CCC(c2cnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ODYZRDCRYNZWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c31-30(32,33)27-24(19-37(36-27)23-10-5-2-6-11-23)28(39)34-17-7-12-25(38)20-13-15-21(16-14-20)26-18-35-29(40-26)22-8-3-1-4-9-22/h1-6,8-11,18-21H,7,12-17H2,(H,34,39).
What are the key properties of N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 550.58 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[4-(2-phenyl-1,3-oxazol-5-yl)cyclohexyl]butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 159850667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).