2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide

C26H30ClF3N2O3S — CID 68756398

IUPAC2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)c1ccc([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1
InChIInChI=1S/C26H30ClF3N2O3S/c1-3-15-36(34,35)19-9-7-18(8-10-19)23(25-13-11-17(12-14-25)16-32(25)2)31-24(33)20-5-4-6-21(22(20)27)26(28,29)30/h4-10,17,23H,3,11-16H2,1-2H3,(H,31,33)/t17?,23-,25?/m1/s1
InChIKeyVXPJTMJROKZTSX-AWBGBBLSSA-N
MW543.05 g/mol
LogP5.89
Rot. Bonds7

About 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 68756398) has the molecular formula C26H30ClF3N2O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID68756398
Molecular FormulaC26H30ClF3N2O3S
Molecular Weight543.05 g/mol
Exact Mass542.16
IUPAC Name2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)c1ccc([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1
InChIInChI=1S/C26H30ClF3N2O3S/c1-3-15-36(34,35)19-9-7-18(8-10-19)23(25-13-11-17(12-14-25)16-32(25)2)31-24(33)20-5-4-6-21(22(20)27)26(28,29)30/h4-10,17,23H,3,11-16H2,1-2H3,(H,31,33)/t17?,23-,25?/m1/s1
InChIKeyVXPJTMJROKZTSX-AWBGBBLSSA-N
XLogP5.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(3-chlorophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 46852313
2-chloro-N-[(R)-phenyl-(1,2,5-trimethylpiperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 71039000
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-[(1,2-dimethylpiperidin-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 68502805
2-chloro-N-[[1-(ethylamino)cyclopentyl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69279489
N-[2-azabicyclo[2.1.1]hexan-1-yl-(4-fluorophenyl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 46862992
4-fluoro-2-methoxy-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide
CID 68942875
2,3-dichloro-N-[(S)-(5-ethyl-1,2-dimethylpiperidin-2-yl)-phenylmethyl]benzamide
CID 25207067
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
[3-[[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-[(2S)-1-methylpiperidin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87727068
N-[2-azabicyclo[2.1.1]hexan-1-yl(naphthalen-2-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
CID 46862994
2-chloro-N-[[1-(dimethylamino)cyclopentyl]-thiophen-2-ylmethyl]-3-(trifluoromethyl)benzamide
CID 11597181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide (CID 68756398) is 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide is CCCS(=O)(=O)c1ccc([C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1.
What is the InChIKey of 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VXPJTMJROKZTSX-AWBGBBLSSA-N. The full InChI is InChI=1S/C26H30ClF3N2O3S/c1-3-15-36(34,35)19-9-7-18(8-10-19)23(25-13-11-17(12-14-25)16-32(25)2)31-24(33)20-5-4-6-21(22(20)27)26(28,29)30/h4-10,17,23H,3,11-16H2,1-2H3,(H,31,33)/t17?,23-,25?/m1/s1.
What are the key properties of 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 543.05 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-(4-propylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68756398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).