1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one

C24H24ClFN4O — CID 143313399

IUPAC1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)c2)CC1
InChIInChI=1S/C24H24ClFN4O/c1-16(2)24(31)30-11-9-29(10-12-30)19-13-21(20-7-8-27-15-22(20)25)23(28-14-19)17-3-5-18(26)6-4-17/h3-8,13-16H,9-12H2,1-2H3
InChIKeyZWHSOIGSLIXDQT-UHFFFAOYSA-N
MW438.93 g/mol
LogP4.91
Rot. Bonds4

About 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 143313399) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID143313399
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)c2)CC1
InChIInChI=1S/C24H24ClFN4O/c1-16(2)24(31)30-11-9-29(10-12-30)19-13-21(20-7-8-27-15-22(20)25)23(28-14-19)17-3-5-18(26)6-4-17/h3-8,13-16H,9-12H2,1-2H3
InChIKeyZWHSOIGSLIXDQT-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one (CID 143313399) is 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)c2)CC1.
What is the InChIKey of 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZWHSOIGSLIXDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-16(2)24(31)30-11-9-29(10-12-30)19-13-21(20-7-8-27-15-22(20)25)23(28-14-19)17-3-5-18(26)6-4-17/h3-8,13-16H,9-12H2,1-2H3.
What are the key properties of 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 438.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 143313399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).