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

C26H27ClF3N3O2 — CID 53357409

IUPAC2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cc(C)n(CC3CCC(NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)cc1
InChIInChI=1S/C26H27ClF3N3O2/c1-16-13-24(18-5-10-21(35-2)11-6-18)32-33(16)15-17-3-8-20(9-4-17)31-25(34)22-14-19(26(28,29)30)7-12-23(22)27/h5-7,10-14,17,20H,3-4,8-9,15H2,1-2H3,(H,31,34)
InChIKeySUUSNFSQMHCMDE-UHFFFAOYSA-N
MW505.97 g/mol
LogP6.53
Rot. Bonds6

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

2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53357409) has the molecular formula C26H27ClF3N3O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID53357409
Molecular FormulaC26H27ClF3N3O2
Molecular Weight505.97 g/mol
Exact Mass505.17
IUPAC Name2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cc(C)n(CC3CCC(NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)cc1
InChIInChI=1S/C26H27ClF3N3O2/c1-16-13-24(18-5-10-21(35-2)11-6-18)32-33(16)15-17-3-8-20(9-4-17)31-25(34)22-14-19(26(28,29)30)7-12-23(22)27/h5-7,10-14,17,20H,3-4,8-9,15H2,1-2H3,(H,31,34)
InChIKeySUUSNFSQMHCMDE-UHFFFAOYSA-N
XLogP6.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 56.53
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)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53357409) is 2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is COc1ccc(-c2cc(C)n(CC3CCC(NC(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)cc1.
What is the InChIKey of 2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is SUUSNFSQMHCMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O2/c1-16-13-24(18-5-10-21(35-2)11-6-18)32-33(16)15-17-3-8-20(9-4-17)31-25(34)22-14-19(26(28,29)30)7-12-23(22)27/h5-7,10-14,17,20H,3-4,8-9,15H2,1-2H3,(H,31,34).
What are the key properties of 2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[3-(4-methoxyphenyl)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 505.97 g/mol, XLogP of 6.53, 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)-5-methylpyrazol-1-yl]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53357409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).