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

C21H25ClF3N3O — CID 53357921

IUPAC2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C21H25ClF3N3O/c1-3-16-10-13(2)28(27-16)12-14-4-7-17(8-5-14)26-20(29)18-11-15(21(23,24)25)6-9-19(18)22/h6,9-11,14,17H,3-5,7-8,12H2,1-2H3,(H,26,29)
InChIKeyKUKANTJOKSAEMK-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.41
Rot. Bonds5

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

2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53357921) has the molecular formula C21H25ClF3N3O and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53357921
Molecular FormulaC21H25ClF3N3O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C21H25ClF3N3O/c1-3-16-10-13(2)28(27-16)12-14-4-7-17(8-5-14)26-20(29)18-11-15(21(23,24)25)6-9-19(18)22/h6,9-11,14,17H,3-5,7-8,12H2,1-2H3,(H,26,29)
InChIKeyKUKANTJOKSAEMK-UHFFFAOYSA-N
XLogP5.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.41
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-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53357921) is 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCc1cc(C)n(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KUKANTJOKSAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O/c1-3-16-10-13(2)28(27-16)12-14-4-7-17(8-5-14)26-20(29)18-11-15(21(23,24)25)6-9-19(18)22/h6,9-11,14,17H,3-5,7-8,12H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(3-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 427.90 g/mol, XLogP of 5.41, 5 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-ethyl-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53357921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).