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

C25H25ClF3N3O2 — CID 58317271

IUPAC2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccn(CC3CCC(NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)cc1
InChIInChI=1S/C25H25ClF3N3O2/c1-34-20-9-4-17(5-10-20)23-12-13-32(31-23)15-16-2-7-19(8-3-16)30-24(33)21-14-18(25(27,28)29)6-11-22(21)26/h4-6,9-14,16,19H,2-3,7-8,15H2,1H3,(H,30,33)
InChIKeyMURHVXZELMNENA-UHFFFAOYSA-N
MW491.94 g/mol
LogP6.22
Rot. Bonds6

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

2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317271) has the molecular formula C25H25ClF3N3O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317271
Molecular FormulaC25H25ClF3N3O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC Name2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2ccn(CC3CCC(NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)cc1
InChIInChI=1S/C25H25ClF3N3O2/c1-34-20-9-4-17(5-10-20)23-12-13-32(31-23)15-16-2-7-19(8-3-16)30-24(33)21-14-18(25(27,28)29)6-11-22(21)26/h4-6,9-14,16,19H,2-3,7-8,15H2,1H3,(H,30,33)
InChIKeyMURHVXZELMNENA-UHFFFAOYSA-N
XLogP6.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317271) is 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is COc1ccc(-c2ccn(CC3CCC(NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)cc1.
What is the InChIKey of 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MURHVXZELMNENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2/c1-34-20-9-4-17(5-10-20)23-12-13-32(31-23)15-16-2-7-19(8-3-16)30-24(33)21-14-18(25(27,28)29)6-11-22(21)26/h4-6,9-14,16,19H,2-3,7-8,15H2,1H3,(H,30,33).
What are the key properties of 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 491.94 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[3-(4-methoxyphenyl)pyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).