(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one

C31H40Cl3N3O2 — CID 42600571

IUPAC(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one
SMILESO=C([C@@H](Cc1ccc(Cl)cc1Cl)N1CCCCC1)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1
InChIInChI=1S/C31H40Cl3N3O2/c32-25-7-6-24(28(34)21-25)20-29(36-14-2-1-3-15-36)31(38)37-16-10-23(11-17-37)27-9-8-26(33)22-30(27)39-19-18-35-12-4-5-13-35/h6-9,21-23,29H,1-5,10-20H2/t29-/m1/s1
InChIKeyGCPJYLSTRYNOSN-GDLZYMKVSA-N
MW593.04 g/mol
LogP6.92
Rot. Bonds9

About (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one

(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one (PubChem CID 42600571) has the molecular formula C31H40Cl3N3O2 and a molecular weight of 593.04 g/mol. Its IUPAC name is (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one
PubChem CID42600571
Molecular FormulaC31H40Cl3N3O2
Molecular Weight593.04 g/mol
Exact Mass591.22
IUPAC Name(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one
SMILESO=C([C@@H](Cc1ccc(Cl)cc1Cl)N1CCCCC1)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1
InChIInChI=1S/C31H40Cl3N3O2/c32-25-7-6-24(28(34)21-25)20-29(36-14-2-1-3-15-36)31(38)37-16-10-23(11-17-37)27-9-8-26(33)22-30(27)39-19-18-35-12-4-5-13-35/h6-9,21-23,29H,1-5,10-20H2/t29-/m1/s1
InChIKeyGCPJYLSTRYNOSN-GDLZYMKVSA-N
XLogP6.92
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

(2R)-3-(2,4-dichlorophenyl)-2-piperidin-1-yl-1-[4-[2-(2-pyrrolidin-1-ylethyl)phenyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 42600572
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[4-[4,5-difluoro-2-(2-piperidin-1-ylethoxy)phenyl]piperidin-1-yl]propan-1-one
CID 71171049
(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid
CID 25175589
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 24831935
2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
CID 143553453
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71170931
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
CID 58221992
[4-chloro-2-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 55179828
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
CID 24829835

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one?
The IUPAC name of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one (CID 42600571) is (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one is O=C([C@@H](Cc1ccc(Cl)cc1Cl)N1CCCCC1)N1CCC(c2ccc(Cl)cc2OCCN2CCCC2)CC1.
What is the InChIKey of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one?
The InChIKey is GCPJYLSTRYNOSN-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H40Cl3N3O2/c32-25-7-6-24(28(34)21-25)20-29(36-14-2-1-3-15-36)31(38)37-16-10-23(11-17-37)27-9-8-26(33)22-30(27)39-19-18-35-12-4-5-13-35/h6-9,21-23,29H,1-5,10-20H2/t29-/m1/s1.
What are the key properties of (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one?
(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one has a molecular weight of 593.04 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 42600571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).