(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine

C30H34ClF3N2O — CID 155237782

IUPAC(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine
SMILESC[C@H](CCOC1CCNC1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34ClF3N2O/c1-22(16-18-37-26-15-17-35-19-26)36(20-25-13-8-14-28(29(25)31)30(32,33)34)21-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,22,26-27,35H,15-21H2,1H3/t22-,26?/m1/s1
InChIKeyRWEOFKVBVNWAIS-FPSALIRRSA-N
MW531.06 g/mol
LogP7.15
Rot. Bonds11

About (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine

(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine (PubChem CID 155237782) has the molecular formula C30H34ClF3N2O and a molecular weight of 531.06 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine
PubChem CID155237782
Molecular FormulaC30H34ClF3N2O
Molecular Weight531.06 g/mol
Exact Mass530.23
IUPAC Name(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine
SMILESC[C@H](CCOC1CCNC1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34ClF3N2O/c1-22(16-18-37-26-15-17-35-19-26)36(20-25-13-8-14-28(29(25)31)30(32,33)34)21-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,22,26-27,35H,15-21H2,1H3/t22-,26?/m1/s1
InChIKeyRWEOFKVBVNWAIS-FPSALIRRSA-N
XLogP7.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
CID 118224562
(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
CID 155238004
(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 126652750
(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-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine
CID 118224535
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
CID 144886289
N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062877
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
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69068779
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide
CID 90740093
3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride
CID 87755527

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine?
The IUPAC name of (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine (CID 155237782) is (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine.
What is the SMILES notation for (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine?
The canonical SMILES for (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine is C[C@H](CCOC1CCNC1)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-pyrrolidin-3-yloxybutan-2-amine?
The InChIKey is RWEOFKVBVNWAIS-FPSALIRRSA-N. The full InChI is InChI=1S/C30H34ClF3N2O/c1-22(16-18-37-26-15-17-35-19-26)36(20-25-13-8-14-28(29(25)31)30(32,33)34)21-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,22,26-27,35H,15-21H2,1H3/t22-,26?/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine?
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine has a molecular weight of 531.06 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 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-pyrrolidin-3-yloxybutan-2-amine is sourced from PubChem (CID 155237782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).