6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile

C25H24ClFN4O2 — CID 123752217

IUPAC6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
SMILESCOc1ccc(N2CCN([C@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H24ClFN4O2/c1-33-20-7-9-23(21(27)12-20)31-11-10-30(15-24(31)18-3-5-19(26)6-4-18)25(16-32)22-8-2-17(13-28)14-29-22/h2-9,12,14,24-25,32H,10-11,15-16H2,1H3/t24-,25+/m0/s1
InChIKeyAUWAXDNYFNXDEO-LOSJGSFVSA-N
MW466.94 g/mol
LogP4.35
Rot. Bonds6

About 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile

6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile (PubChem CID 123752217) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
PubChem CID123752217
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
SMILESCOc1ccc(N2CCN([C@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H24ClFN4O2/c1-33-20-7-9-23(21(27)12-20)31-11-10-30(15-24(31)18-3-5-19(26)6-4-18)25(16-32)22-8-2-17(13-28)14-29-22/h2-9,12,14,24-25,32H,10-11,15-16H2,1H3/t24-,25+/m0/s1
InChIKeyAUWAXDNYFNXDEO-LOSJGSFVSA-N
XLogP4.35
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile (CID 123752217) is 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile is COc1ccc(N2CCN([C@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
The InChIKey is AUWAXDNYFNXDEO-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-33-20-7-9-23(21(27)12-20)31-11-10-30(15-24(31)18-3-5-19(26)6-4-18)25(16-32)22-8-2-17(13-28)14-29-22/h2-9,12,14,24-25,32H,10-11,15-16H2,1H3/t24-,25+/m0/s1.
What are the key properties of 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile has a molecular weight of 466.94 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 123752217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).