(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol

C25H26Cl3N3O2 — CID 123600759

IUPAC(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
SMILESCOc1cc([C@](C)(O)CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)ccn1
InChIInChI=1S/C25H26Cl3N3O2/c1-25(32,18-9-10-29-24(13-18)33-2)16-30-11-12-31(22-8-7-20(27)14-21(22)28)23(15-30)17-3-5-19(26)6-4-17/h3-10,13-14,23,32H,11-12,15-16H2,1-2H3/t23-,25+/m0/s1
InChIKeyPRZHWMISVPZUPZ-UKILVPOCSA-N
MW506.86 g/mol
LogP5.82
Rot. Bonds6

About (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol

(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol (PubChem CID 123600759) has the molecular formula C25H26Cl3N3O2 and a molecular weight of 506.86 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
PubChem CID123600759
Molecular FormulaC25H26Cl3N3O2
Molecular Weight506.86 g/mol
Exact Mass505.11
IUPAC Name(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
SMILESCOc1cc([C@](C)(O)CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)ccn1
InChIInChI=1S/C25H26Cl3N3O2/c1-25(32,18-9-10-29-24(13-18)33-2)16-30-11-12-31(22-8-7-20(27)14-21(22)28)23(15-30)17-3-5-19(26)6-4-17/h3-10,13-14,23,32H,11-12,15-16H2,1-2H3/t23-,25+/m0/s1
InChIKeyPRZHWMISVPZUPZ-UKILVPOCSA-N
XLogP5.82
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344
(2S)-1-[(3S)-4-[2-chloro-4-(hydroxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(6-methoxy-3-pyridinyl)propan-2-ol
CID 123217103
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
CID 123363283
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 123768127
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
3-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 123994647
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
tert-butyl N-[4-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-2-pyridinyl]carbamate
CID 123458848
(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123951339

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol?
The IUPAC name of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol (CID 123600759) is (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol?
The canonical SMILES for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol is COc1cc([C@](C)(O)CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)ccn1.
What is the InChIKey of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol?
The InChIKey is PRZHWMISVPZUPZ-UKILVPOCSA-N. The full InChI is InChI=1S/C25H26Cl3N3O2/c1-25(32,18-9-10-29-24(13-18)33-2)16-30-11-12-31(22-8-7-20(27)14-21(22)28)23(15-30)17-3-5-19(26)6-4-17/h3-10,13-14,23,32H,11-12,15-16H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol?
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol has a molecular weight of 506.86 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol is sourced from PubChem (CID 123600759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).