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

C24H26ClF3N2O — CID 46853094

IUPAC2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C
InChIInChI=1S/C24H26ClF3N2O/c1-15-6-3-4-7-17(15)21(23-12-10-16(11-13-23)14-30(23)2)29-22(31)18-8-5-9-19(20(18)25)24(26,27)28/h3-9,16,21H,10-14H2,1-2H3,(H,29,31)
InChIKeyTYVSUONUHWOKCP-UHFFFAOYSA-N
MW450.93 g/mol
LogP6.01
Rot. Bonds4

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

2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46853094) 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)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID46853094
Molecular FormulaC24H26ClF3N2O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C
InChIInChI=1S/C24H26ClF3N2O/c1-15-6-3-4-7-17(15)21(23-12-10-16(11-13-23)14-30(23)2)29-22(31)18-8-5-9-19(20(18)25)24(26,27)28/h3-9,16,21H,10-14H2,1-2H3,(H,29,31)
InChIKeyTYVSUONUHWOKCP-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)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide (CID 46853094) is 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C.
What is the InChIKey of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TYVSUONUHWOKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O/c1-15-6-3-4-7-17(15)21(23-12-10-16(11-13-23)14-30(23)2)29-22(31)18-8-5-9-19(20(18)25)24(26,27)28/h3-9,16,21H,10-14H2,1-2H3,(H,29,31).
What are the key properties of 2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(2-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)-(2-methylphenyl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46853094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).