6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile

C23H20Cl2N4O — CID 123474206

IUPAC6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccc(O)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C23H20Cl2N4O/c24-18-4-2-17(3-5-18)23-15-28(14-19-6-1-16(12-26)13-27-19)9-10-29(23)22-8-7-20(30)11-21(22)25/h1-8,11,13,23,30H,9-10,14-15H2/t23-/m0/s1
InChIKeyWGORWWCXPAULBW-QHCPKHFHSA-N
MW439.35 g/mol
LogP5.03
Rot. Bonds4

About 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile

6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 123474206) has the molecular formula C23H20Cl2N4O and a molecular weight of 439.35 g/mol. Its IUPAC name is 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID123474206
Molecular FormulaC23H20Cl2N4O
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC Name6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccc(O)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1
InChIInChI=1S/C23H20Cl2N4O/c24-18-4-2-17(3-5-18)23-15-28(14-19-6-1-16(12-26)13-27-19)9-10-29(23)22-8-7-20(30)11-21(22)25/h1-8,11,13,23,30H,9-10,14-15H2/t23-/m0/s1
InChIKeyWGORWWCXPAULBW-QHCPKHFHSA-N
XLogP5.03
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
CID 71021295
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)-2-(4-chlorophenyl)-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123896933
4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
CID 123363283
CID 160970105
CID 160970105
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952
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-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 11649027

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile (CID 123474206) is 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(CN2CCN(c3ccc(O)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1.
What is the InChIKey of 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is WGORWWCXPAULBW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20Cl2N4O/c24-18-4-2-17(3-5-18)23-15-28(14-19-6-1-16(12-26)13-27-19)9-10-29(23)22-8-7-20(30)11-21(22)25/h1-8,11,13,23,30H,9-10,14-15H2/t23-/m0/s1.
What are the key properties of 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile?
6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 439.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 123474206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).