3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile

C27H25ClN4O — CID 123241161

IUPAC3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc([C@@H]2CN(CCc3ccc(C#N)cc3)CCN2c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C27H25ClN4O/c1-33-24-4-2-3-23(16-24)27-19-31(12-11-20-5-7-21(17-29)8-6-20)13-14-32(27)26-10-9-22(18-30)15-25(26)28/h2-10,15-16,27H,11-14,19H2,1H3/t27-/m0/s1
InChIKeyQXUZYDORBWZPLR-MHZLTWQESA-N
MW456.98 g/mol
LogP5.20
Rot. Bonds6

About 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile (PubChem CID 123241161) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
PubChem CID123241161
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC Name3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc([C@@H]2CN(CCc3ccc(C#N)cc3)CCN2c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C27H25ClN4O/c1-33-24-4-2-3-23(16-24)27-19-31(12-11-20-5-7-21(17-29)8-6-20)13-14-32(27)26-10-9-22(18-30)15-25(26)28/h2-10,15-16,27H,11-14,19H2,1H3/t27-/m0/s1
InChIKeyQXUZYDORBWZPLR-MHZLTWQESA-N
XLogP5.20
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile
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4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
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3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
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3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
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4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
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N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952
potassium;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile;2-(4-chlorophenyl)ethanol;2-(4-chlorophenyl)ethyl methanesulfonate;N,N-diethylethanamine;methanesulfonyl chloride;iodide
CID 159758478

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile (CID 123241161) is 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile is COc1cccc([C@@H]2CN(CCc3ccc(C#N)cc3)CCN2c2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is QXUZYDORBWZPLR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25ClN4O/c1-33-24-4-2-3-23(16-24)27-19-31(12-11-20-5-7-21(17-29)8-6-20)13-14-32(27)26-10-9-22(18-30)15-25(26)28/h2-10,15-16,27H,11-14,19H2,1H3/t27-/m0/s1.
What are the key properties of 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 456.98 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).