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

C27H26F4N4O3 — CID 66686263

IUPACN-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCN(C(=O)c1ccccc1F)C(=O)C1CCCCC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H26F4N4O3/c28-22-14-8-7-13-20(22)26(38)34(25(37)18-9-3-1-4-10-18)16-15-32-24(36)21-17-35(19-11-5-2-6-12-19)33-23(21)27(29,30)31/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2,(H,32,36)
InChIKeyBQCAMXLPFSKMBO-UHFFFAOYSA-N
MW530.52 g/mol
LogP5.01
Rot. Bonds7

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

N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 66686263) has the molecular formula C27H26F4N4O3 and a molecular weight of 530.52 g/mol. Its IUPAC name is N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID66686263
Molecular FormulaC27H26F4N4O3
Molecular Weight530.52 g/mol
Exact Mass530.19
IUPAC NameN-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCN(C(=O)c1ccccc1F)C(=O)C1CCCCC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H26F4N4O3/c28-22-14-8-7-13-20(22)26(38)34(25(37)18-9-3-1-4-10-18)16-15-32-24(36)21-17-35(19-11-5-2-6-12-19)33-23(21)27(29,30)31/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2,(H,32,36)
InChIKeyBQCAMXLPFSKMBO-UHFFFAOYSA-N
XLogP5.01
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexanecarbonylamino)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66694052
N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66694044
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
1-(4-chlorophenyl)-N-[2-[cyclohexanecarbonyl-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687092
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610
methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate
CID 66686107
4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66687134
N-[2-[(3-benzoyl-4-propan-2-ylcyclopentanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66693818
1-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 66687143
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 66686263) is N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCN(C(=O)c1ccccc1F)C(=O)C1CCCCC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BQCAMXLPFSKMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O3/c28-22-14-8-7-13-20(22)26(38)34(25(37)18-9-3-1-4-10-18)16-15-32-24(36)21-17-35(19-11-5-2-6-12-19)33-23(21)27(29,30)31/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2,(H,32,36).
What are the key properties of N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 530.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 66686263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).