4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile

C27H28ClN3O2 — CID 123217297

IUPAC4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](CO)N2CCN(c3ccc(CCO)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H28ClN3O2/c28-24-9-7-22(8-10-24)26-18-30(27(19-33)23-5-1-21(17-29)2-6-23)14-15-31(26)25-11-3-20(4-12-25)13-16-32/h1-12,26-27,32-33H,13-16,18-19H2/t26-,27+/m0/s1
InChIKeyRYLRFVFKXWOANC-RRPNLBNLSA-N
MW461.99 g/mol
LogP4.34
Rot. Bonds7

About 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile

4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile (PubChem CID 123217297) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile
PubChem CID123217297
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](CO)N2CCN(c3ccc(CCO)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H28ClN3O2/c28-24-9-7-22(8-10-24)26-18-30(27(19-33)23-5-1-21(17-29)2-6-23)14-15-31(26)25-11-3-20(4-12-25)13-16-32/h1-12,26-27,32-33H,13-16,18-19H2/t26-,27+/m0/s1
InChIKeyRYLRFVFKXWOANC-RRPNLBNLSA-N
XLogP4.34
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile (CID 123217297) is 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile is N#Cc1ccc([C@@H](CO)N2CCN(c3ccc(CCO)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
The InChIKey is RYLRFVFKXWOANC-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-24-9-7-22(8-10-24)26-18-30(27(19-33)23-5-1-21(17-29)2-6-23)14-15-31(26)25-11-3-20(4-12-25)13-16-32/h1-12,26-27,32-33H,13-16,18-19H2/t26-,27+/m0/s1.
What are the key properties of 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile?
4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile has a molecular weight of 461.99 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 123217297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).