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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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).