4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile

C25H25Cl2N5O — CID 123363283

IUPAC4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccnc(N)c1
InChIInChI=1S/C25H25Cl2N5O/c1-25(33,19-8-9-30-24(29)13-19)16-31-10-11-32(22-7-2-17(14-28)12-21(22)27)23(15-31)18-3-5-20(26)6-4-18/h2-9,12-13,23,33H,10-11,15-16H2,1H3,(H2,29,30)/t23-,25+/m0/s1
InChIKeyXMROJUSBJWSLGG-UKILVPOCSA-N
MW482.42 g/mol
LogP4.61
Rot. Bonds5

About 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile

4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile (PubChem CID 123363283) has the molecular formula C25H25Cl2N5O and a molecular weight of 482.42 g/mol. Its IUPAC name is 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
PubChem CID123363283
Molecular FormulaC25H25Cl2N5O
Molecular Weight482.42 g/mol
Exact Mass481.14
IUPAC Name4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccnc(N)c1
InChIInChI=1S/C25H25Cl2N5O/c1-25(33,19-8-9-30-24(29)13-19)16-31-10-11-32(22-7-2-17(14-28)12-21(22)27)23(15-31)18-3-5-20(26)6-4-18/h2-9,12-13,23,33H,10-11,15-16H2,1H3,(H2,29,30)/t23-,25+/m0/s1
InChIKeyXMROJUSBJWSLGG-UKILVPOCSA-N
XLogP4.61
TPSA89.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
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
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123896933
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)propan-2-ol
CID 123600759
3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
CID 147428125
3-chloro-4-[(2R)-4-[(2R)-2-hydroxy-2-[5-(hydroxymethyl)-2-pyridinyl]propyl]-2-phenylpiperazin-1-yl]benzonitrile
CID 25165342
4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123678697
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile (CID 123363283) is 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile is C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccnc(N)c1.
What is the InChIKey of 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile?
The InChIKey is XMROJUSBJWSLGG-UKILVPOCSA-N. The full InChI is InChI=1S/C25H25Cl2N5O/c1-25(33,19-8-9-30-24(29)13-19)16-31-10-11-32(22-7-2-17(14-28)12-21(22)27)23(15-31)18-3-5-20(26)6-4-18/h2-9,12-13,23,33H,10-11,15-16H2,1H3,(H2,29,30)/t23-,25+/m0/s1.
What are the key properties of 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile?
4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile has a molecular weight of 482.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 123363283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).