2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C22H27ClF3N3O — CID 53328045

IUPAC2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1cc(CC)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C22H27ClF3N3O/c1-3-16-12-18(4-2)29(28-16)13-14-5-8-17(9-6-14)27-21(30)19-11-15(22(24,25)26)7-10-20(19)23/h7,10-12,14,17H,3-6,8-9,13H2,1-2H3,(H,27,30)
InChIKeyYRZWOGUFXLWUKM-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.67
Rot. Bonds6

About 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53328045) has the molecular formula C22H27ClF3N3O and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53328045
Molecular FormulaC22H27ClF3N3O
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC Name2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1cc(CC)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C22H27ClF3N3O/c1-3-16-12-18(4-2)29(28-16)13-14-5-8-17(9-6-14)27-21(30)19-11-15(22(24,25)26)7-10-20(19)23/h7,10-12,14,17H,3-6,8-9,13H2,1-2H3,(H,27,30)
InChIKeyYRZWOGUFXLWUKM-UHFFFAOYSA-N
XLogP5.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
5-(4-Chlorophenyl)-4-methyl-1-[4-(trifluoromethyl)phenyl]-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide (12m)
CID 129010782
2-chloro-N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 7969446
4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 1303969
3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-cyclohexylbenzamide
CID 2941662
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chlorobenzamide
CID 2740687
N-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazole-1-yl]phenyl]-2-chlorobenzamide
CID 9845758
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 25106660
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
CID 25106741
4-[4-[2-[(2-Chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide
CID 46887224
2-Chloro-N-[3-(3,5-dimethyl-pyrazol-1-yl)-3-oxo-propyl]-benzamide
CID 1080075
1-benzyl-5-chloro-N-[2-(4-chlorophenyl)ethyl]-3-methylpyrazole-4-carboxamide
CID 2558818

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53328045) is 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCc1cc(CC)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is YRZWOGUFXLWUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O/c1-3-16-12-18(4-2)29(28-16)13-14-5-8-17(9-6-14)27-21(30)19-11-15(22(24,25)26)7-10-20(19)23/h7,10-12,14,17H,3-6,8-9,13H2,1-2H3,(H,27,30).
What are the key properties of 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 441.93 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3,5-diethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53328045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).