(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C23H27ClN2O — CID 44565209

IUPAC(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C23H27ClN2O/c1-25-22(15-19(23(25)27)16-26-13-5-2-6-14-26)18-11-9-17(10-12-18)20-7-3-4-8-21(20)24/h3-4,7-12,19,22H,2,5-6,13-16H2,1H3/t19-,22+/m1/s1
InChIKeyXBAVWVJRTJQHFI-KNQAVFIVSA-N
MW382.94 g/mol
LogP5.01
Rot. Bonds4

About (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44565209) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44565209
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C23H27ClN2O/c1-25-22(15-19(23(25)27)16-26-13-5-2-6-14-26)18-11-9-17(10-12-18)20-7-3-4-8-21(20)24/h3-4,7-12,19,22H,2,5-6,13-16H2,1H3/t19-,22+/m1/s1
InChIKeyXBAVWVJRTJQHFI-KNQAVFIVSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 16725559
1-[4-[(2-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
N-(1-benzylpiperidin-4-yl)-2-(2-chlorophenyl)acetamide
CID 10736122
8-(Bis(2-chlorophenyl)methyl)-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 11848793
3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573206
(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44564589
N-[(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851906
1-Cyclohexyl-4-(1-(phenyl(4-chlorophenyl)methyl)piperazine-4-carbonyl)pyrrolidin-2-one
CID 16077262
(4R,5R)-5-amino-1-benzyl-4-(2-chlorophenyl)piperidin-2-one
CID 16203032
(2-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489808
methyl N-[1-[[(3S,4S)-1-(2-chlorobenzoyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]-N-(cyclopentylmethyl)carbamate
CID 490008

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44565209) is (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is XBAVWVJRTJQHFI-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-25-22(15-19(23(25)27)16-26-13-5-2-6-14-26)18-11-9-17(10-12-18)20-7-3-4-8-21(20)24/h3-4,7-12,19,22H,2,5-6,13-16H2,1H3/t19-,22+/m1/s1.
What are the key properties of (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 382.94 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[4-(2-chlorophenyl)phenyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44565209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).