N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C27H27F3N4O3 — CID 66694044

IUPACN-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCCC(C(=O)c2ccccc2)C1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O3/c28-27(29,30)24-22(17-34(33-24)21-12-5-2-6-13-21)26(37)32-15-14-31-25(36)20-11-7-10-19(16-20)23(35)18-8-3-1-4-9-18/h1-6,8-9,12-13,17,19-20H,7,10-11,14-16H2,(H,31,36)(H,32,37)
InChIKeyBGBOAOVEJJZHTE-UHFFFAOYSA-N
MW512.53 g/mol
LogP4.43
Rot. Bonds8

About N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66694044) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID66694044
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC NameN-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCCC(C(=O)c2ccccc2)C1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O3/c28-27(29,30)24-22(17-34(33-24)21-12-5-2-6-13-21)26(37)32-15-14-31-25(36)20-11-7-10-19(16-20)23(35)18-8-3-1-4-9-18/h1-6,8-9,12-13,17,19-20H,7,10-11,14-16H2,(H,31,36)(H,32,37)
InChIKeyBGBOAOVEJJZHTE-UHFFFAOYSA-N
XLogP4.43
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66694044) is N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCNC(=O)C1CCCC(C(=O)c2ccccc2)C1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BGBOAOVEJJZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c28-27(29,30)24-22(17-34(33-24)21-12-5-2-6-13-21)26(37)32-15-14-31-25(36)20-11-7-10-19(16-20)23(35)18-8-3-1-4-9-18/h1-6,8-9,12-13,17,19-20H,7,10-11,14-16H2,(H,31,36)(H,32,37).
What are the key properties of N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66694044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).