methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate

C22H25F3N4O4 — CID 66686107

IUPACmethyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCCN(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)C1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H25F3N4O4/c1-3-28(20(31)14-9-11-15(12-10-14)21(32)33-2)27-19(30)17-13-29(16-7-5-4-6-8-16)26-18(17)22(23,24)25/h4-8,13-15H,3,9-12H2,1-2H3,(H,27,30)
InChIKeyYGHBDZGHYZXLKI-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.36
Rot. Bonds5

About methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 66686107) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate
PubChem CID66686107
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Namemethyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate
SMILESCCN(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)C1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H25F3N4O4/c1-3-28(20(31)14-9-11-15(12-10-14)21(32)33-2)27-19(30)17-13-29(16-7-5-4-6-8-16)26-18(17)22(23,24)25/h4-8,13-15H,3,9-12H2,1-2H3,(H,27,30)
InChIKeyYGHBDZGHYZXLKI-UHFFFAOYSA-N
XLogP3.36
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
N-[2-[cyclohexanecarbonyl-(2-fluorobenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686263
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687095
3-O-benzyl 1-O-methyl (2R)-2-[[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]propanedioate
CID 68994121
4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66686364
2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610
N-[4-[4-[(S)-hydroxy(phenyl)methyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159284157
N-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66694044
3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 69097813
tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate
CID 66687135
2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid
CID 69243415

Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate (CID 66686107) is methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate is CCN(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)C1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is YGHBDZGHYZXLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-3-28(20(31)14-9-11-15(12-10-14)21(32)33-2)27-19(30)17-13-29(16-7-5-4-6-8-16)26-18(17)22(23,24)25/h4-8,13-15H,3,9-12H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 466.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66686107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).