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

C23H23Cl2F3N2O — CID 46852313

IUPAC2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H23Cl2F3N2O/c1-30-13-14-8-10-22(30,11-9-14)20(15-4-2-5-16(24)12-15)29-21(31)17-6-3-7-18(19(17)25)23(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3,(H,29,31)
InChIKeyUJJKEAZWUBZEJK-UHFFFAOYSA-N
MW471.35 g/mol
LogP6.36
Rot. Bonds4

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

2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 46852313) has the molecular formula C23H23Cl2F3N2O and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID46852313
Molecular FormulaC23H23Cl2F3N2O
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H23Cl2F3N2O/c1-30-13-14-8-10-22(30,11-9-14)20(15-4-2-5-16(24)12-15)29-21(31)17-6-3-7-18(19(17)25)23(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3,(H,29,31)
InChIKeyUJJKEAZWUBZEJK-UHFFFAOYSA-N
XLogP6.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 68756398
2-chloro-N-[(S)-[3-(1-methylpyrazol-4-yl)phenyl]-(2-prop-2-enyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 68752108
2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 71039000
2-chloro-N-[(1,2-dimethylpiperidin-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 68502805
4-fluoro-2-methoxy-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide
CID 68942875
N-[2-azabicyclo[2.1.1]hexan-1-yl-(3-methoxyphenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 46863105
2-chloro-N-[[1-(ethylamino)cyclopentyl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69279489
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
2,4-dichloro-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide
CID 46853258
N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 46862992
N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 46862994
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87727068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 46852313) is 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Cl)c1)CC2.
What is the InChIKey of 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UJJKEAZWUBZEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O/c1-30-13-14-8-10-22(30,11-9-14)20(15-4-2-5-16(24)12-15)29-21(31)17-6-3-7-18(19(17)25)23(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3,(H,29,31).
What are the key properties of 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 471.35 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46852313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).