2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide

C24H26ClF3N2O — CID 46852312

IUPAC2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1
InChIInChI=1S/C24H26ClF3N2O/c1-15-5-3-6-17(13-15)21(23-11-9-16(10-12-23)14-30(23)2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,16,21H,9-12,14H2,1-2H3,(H,29,31)
InChIKeyRQHNSPVGGKOEFK-UHFFFAOYSA-N
MW450.93 g/mol
LogP6.01
Rot. Bonds4

About 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46852312) has the molecular formula C24H26ClF3N2O and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID46852312
Molecular FormulaC24H26ClF3N2O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1
InChIInChI=1S/C24H26ClF3N2O/c1-15-5-3-6-17(13-15)21(23-11-9-16(10-12-23)14-30(23)2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,16,21H,9-12,14H2,1-2H3,(H,29,31)
InChIKeyRQHNSPVGGKOEFK-UHFFFAOYSA-N
XLogP6.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide (CID 46852312) is 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide is Cc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1.
What is the InChIKey of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RQHNSPVGGKOEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O/c1-15-5-3-6-17(13-15)21(23-11-9-16(10-12-23)14-30(23)2)29-22(31)18-7-4-8-19(20(18)25)24(26,27)28/h3-8,13,16,21H,9-12,14H2,1-2H3,(H,29,31).
What are the key properties of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 450.93 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(3-methylphenyl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46852312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).