6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile

C25H23Cl3N4O — CID 123389784

IUPAC6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C#N)cn1
InChIInChI=1S/C25H23Cl3N4O/c1-25(33,24-9-2-17(13-29)14-30-24)16-31-10-11-32(22-8-7-20(27)12-21(22)28)23(15-31)18-3-5-19(26)6-4-18/h2-9,12,14,23,33H,10-11,15-16H2,1H3/t23-,25+/m0/s1
InChIKeyDPPUQDJSBWOJTH-UKILVPOCSA-N
MW501.85 g/mol
LogP5.68
Rot. Bonds5

About 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile

6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile (PubChem CID 123389784) has the molecular formula C25H23Cl3N4O and a molecular weight of 501.85 g/mol. Its IUPAC name is 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
PubChem CID123389784
Molecular FormulaC25H23Cl3N4O
Molecular Weight501.85 g/mol
Exact Mass500.09
IUPAC Name6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C#N)cn1
InChIInChI=1S/C25H23Cl3N4O/c1-25(33,24-9-2-17(13-29)14-30-24)16-31-10-11-32(22-8-7-20(27)12-21(22)28)23(15-31)18-3-5-19(26)6-4-18/h2-9,12,14,23,33H,10-11,15-16H2,1H3/t23-,25+/m0/s1
InChIKeyDPPUQDJSBWOJTH-UKILVPOCSA-N
XLogP5.68
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123896933
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
CID 25165342
5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123760799
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-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
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
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344
6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 123474206
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
CID 123600759

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile (CID 123389784) is 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile is C[C@@](O)(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C#N)cn1.
What is the InChIKey of 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile?
The InChIKey is DPPUQDJSBWOJTH-UKILVPOCSA-N. The full InChI is InChI=1S/C25H23Cl3N4O/c1-25(33,24-9-2-17(13-29)14-30-24)16-31-10-11-32(22-8-7-20(27)12-21(22)28)23(15-31)18-3-5-19(26)6-4-18/h2-9,12,14,23,33H,10-11,15-16H2,1H3/t23-,25+/m0/s1.
What are the key properties of 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile?
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile has a molecular weight of 501.85 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123389784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).