(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine

C32H38ClF3N2O3S — CID 118224562

IUPAC(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
SMILESC[C@H](CCO[C@@H]1CCCN(S(C)(=O)=O)C1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38ClF3N2O3S/c1-24(18-20-41-28-16-10-19-38(22-28)42(2,39)40)37(21-27-15-9-17-30(31(27)33)32(34,35)36)23-29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-15,17,24,28-29H,10,16,18-23H2,1-2H3/t24-,28-/m1/s1
InChIKeyAIZYGRRNJQDKQY-UFHPHHKVSA-N
MW623.18 g/mol
LogP7.21
Rot. Bonds12

About (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine

(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine (PubChem CID 118224562) has the molecular formula C32H38ClF3N2O3S and a molecular weight of 623.18 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
PubChem CID118224562
Molecular FormulaC32H38ClF3N2O3S
Molecular Weight623.18 g/mol
Exact Mass622.22
IUPAC Name(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
SMILESC[C@H](CCO[C@@H]1CCCN(S(C)(=O)=O)C1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38ClF3N2O3S/c1-24(18-20-41-28-16-10-19-38(22-28)42(2,39)40)37(21-27-15-9-17-30(31(27)33)32(34,35)36)23-29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-15,17,24,28-29H,10,16,18-23H2,1-2H3/t24-,28-/m1/s1
InChIKeyAIZYGRRNJQDKQY-UFHPHHKVSA-N
XLogP7.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.18
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine 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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine
CID 118224535
(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 126652750
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine
CID 155237782
N-(2,2-diphenylethyl)-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 118231690
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(1-methylsulfonylpiperidin-3-yl)oxypropyl]-2-phenylpropan-1-amine
CID 126646323
(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
CID 155238004
(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid
CID 155237798
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 123450815
N-benzyl-3-(1-methylsulfonylpiperidin-3-yl)oxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 126646616
4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate
CID 126652772
2-[3-[(E)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]prop-1-enoxy]piperidin-1-yl]-N-hydroxyacetamide
CID 162619292
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
CID 144886289

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine?
The IUPAC name of (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine (CID 118224562) is (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine.
What is the SMILES notation for (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine?
The canonical SMILES for (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine is C[C@H](CCO[C@@H]1CCCN(S(C)(=O)=O)C1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine?
The InChIKey is AIZYGRRNJQDKQY-UFHPHHKVSA-N. The full InChI is InChI=1S/C32H38ClF3N2O3S/c1-24(18-20-41-28-16-10-19-38(22-28)42(2,39)40)37(21-27-15-9-17-30(31(27)33)32(34,35)36)23-29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-9,11-15,17,24,28-29H,10,16,18-23H2,1-2H3/t24-,28-/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine?
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine has a molecular weight of 623.18 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine is sourced from PubChem (CID 118224562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).