4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile

C27H27Cl2N3O — CID 71231342

IUPAC4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile
SMILESCc1ccc(N2[C@@H](C)CN([C@H](CO)c3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C27H27Cl2N3O/c1-18-3-12-25(24(29)13-18)32-19(2)15-31(16-26(32)21-8-10-23(28)11-9-21)27(17-33)22-6-4-20(14-30)5-7-22/h3-13,19,26-27,33H,15-17H2,1-2H3/t19-,26-,27+/m0/s1
InChIKeyGOVCZIPJTURAEP-FNLHRSDSSA-N
MW480.44 g/mol
LogP6.16
Rot. Bonds5

About 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile

4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile (PubChem CID 71231342) has the molecular formula C27H27Cl2N3O and a molecular weight of 480.44 g/mol. Its IUPAC name is 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile
PubChem CID71231342
Molecular FormulaC27H27Cl2N3O
Molecular Weight480.44 g/mol
Exact Mass479.15
IUPAC Name4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile
SMILESCc1ccc(N2[C@@H](C)CN([C@H](CO)c3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C27H27Cl2N3O/c1-18-3-12-25(24(29)13-18)32-19(2)15-31(16-26(32)21-8-10-23(28)11-9-21)27(17-33)22-6-4-20(14-30)5-7-22/h3-13,19,26-27,33H,15-17H2,1-2H3/t19-,26-,27+/m0/s1
InChIKeyGOVCZIPJTURAEP-FNLHRSDSSA-N
XLogP6.16
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile (CID 71231342) is 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile is Cc1ccc(N2[C@@H](C)CN([C@H](CO)c3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The InChIKey is GOVCZIPJTURAEP-FNLHRSDSSA-N. The full InChI is InChI=1S/C27H27Cl2N3O/c1-18-3-12-25(24(29)13-18)32-19(2)15-31(16-26(32)21-8-10-23(28)11-9-21)27(17-33)22-6-4-20(14-30)5-7-22/h3-13,19,26-27,33H,15-17H2,1-2H3/t19-,26-,27+/m0/s1.
What are the key properties of 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile?
4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile has a molecular weight of 480.44 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(3R,5S)-4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 71231342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).