N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C29H32ClF6N3O2 — CID 123797097

IUPACN-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3C(F)(F)F)C3CC4CC3C4(C)C)c2C(F)(F)F)CC1
InChIInChI=1S/C29H32ClF6N3O2/c1-15-7-9-17(10-8-15)39-25(29(34,35)36)18(13-37-39)26(41)38(22-12-16-11-20(22)27(16,2)3)14-23(40)24-19(28(31,32)33)5-4-6-21(24)30/h4-6,13,15-17,20,22H,7-12,14H2,1-3H3
InChIKeyQKLWOGDMUWOTRJ-UHFFFAOYSA-N
MW604.04 g/mol
LogP8.09
Rot. Bonds6

About N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 123797097) has the molecular formula C29H32ClF6N3O2 and a molecular weight of 604.04 g/mol. Its IUPAC name is N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID123797097
Molecular FormulaC29H32ClF6N3O2
Molecular Weight604.04 g/mol
Exact Mass603.21
IUPAC NameN-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3C(F)(F)F)C3CC4CC3C4(C)C)c2C(F)(F)F)CC1
InChIInChI=1S/C29H32ClF6N3O2/c1-15-7-9-17(10-8-15)39-25(29(34,35)36)18(13-37-39)26(41)38(22-12-16-11-20(22)27(16,2)3)14-23(40)24-19(28(31,32)33)5-4-6-21(24)30/h4-6,13,15-17,20,22H,7-12,14H2,1-3H3
InChIKeyQKLWOGDMUWOTRJ-UHFFFAOYSA-N
XLogP8.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.04
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383821
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383792
2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]acetic acid
CID 118382902
(2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid
CID 140689014
ethyl (1S,2R,4S)-4-[4-[[2-(2,6-dichloro-3-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
CID 118349768
4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383139
(4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 149260682
4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 123652913
4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466419
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylpent-2-ynyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383639
1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-methylpyrazole-4-carboxamide;4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 160533082
4-[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383574

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 123797097) is N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC1CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3C(F)(F)F)C3CC4CC3C4(C)C)c2C(F)(F)F)CC1.
What is the InChIKey of N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QKLWOGDMUWOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF6N3O2/c1-15-7-9-17(10-8-15)39-25(29(34,35)36)18(13-37-39)26(41)38(22-12-16-11-20(22)27(16,2)3)14-23(40)24-19(28(31,32)33)5-4-6-21(24)30/h4-6,13,15-17,20,22H,7-12,14H2,1-3H3.
What are the key properties of N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 604.04 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-N-(5,5-dimethyl-2-bicyclo[2.1.1]hexanyl)-1-(4-methylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 123797097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).