4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile

C24H21Cl3N4O — CID 123915586

IUPAC4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@H](O)CN2CCN(c3ncc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H21Cl3N4O/c25-19-7-5-17(6-8-19)22-14-30(15-23(32)18-3-1-16(12-28)2-4-18)9-10-31(22)24-21(27)11-20(26)13-29-24/h1-8,11,13,22-23,32H,9-10,14-15H2/t22-,23+/m0/s1
InChIKeyCWKDLIOGKURMPN-XZOQPEGZSA-N
MW487.82 g/mol
LogP5.51
Rot. Bonds5

About 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile

4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 123915586) has the molecular formula C24H21Cl3N4O and a molecular weight of 487.82 g/mol. Its IUPAC name is 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile
PubChem CID123915586
Molecular FormulaC24H21Cl3N4O
Molecular Weight487.82 g/mol
Exact Mass486.08
IUPAC Name4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@H](O)CN2CCN(c3ncc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H21Cl3N4O/c25-19-7-5-17(6-8-19)22-14-30(15-23(32)18-3-1-16(12-28)2-4-18)9-10-31(22)24-21(27)11-20(26)13-29-24/h1-8,11,13,22-23,32H,9-10,14-15H2/t22-,23+/m0/s1
InChIKeyCWKDLIOGKURMPN-XZOQPEGZSA-N
XLogP5.51
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile (CID 123915586) is 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile is N#Cc1ccc([C@H](O)CN2CCN(c3ncc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is CWKDLIOGKURMPN-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H21Cl3N4O/c25-19-7-5-17(6-8-19)22-14-30(15-23(32)18-3-1-16(12-28)2-4-18)9-10-31(22)24-21(27)11-20(26)13-29-24/h1-8,11,13,22-23,32H,9-10,14-15H2/t22-,23+/m0/s1.
What are the key properties of 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile?
4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 487.82 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 123915586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).