(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

C25H24ClN3O2 — CID 125011929

IUPAC(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)CCc2ccc(Cl)cc2)[C@H]1Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C25H24ClN3O2/c26-22-8-3-18(4-9-22)5-10-24(30)29-16-15-28-25(31)23(29)17-19-1-6-20(7-2-19)21-11-13-27-14-12-21/h1-4,6-9,11-14,23H,5,10,15-17H2,(H,28,31)/t23-/m0/s1
InChIKeyVTZOYHADOGANFD-QHCPKHFHSA-N
MW433.94 g/mol
LogP3.90
Rot. Bonds6

About (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 125011929) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID125011929
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)CCc2ccc(Cl)cc2)[C@H]1Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C25H24ClN3O2/c26-22-8-3-18(4-9-22)5-10-24(30)29-16-15-28-25(31)23(29)17-19-1-6-20(7-2-19)21-11-13-27-14-12-21/h1-4,6-9,11-14,23H,5,10,15-17H2,(H,28,31)/t23-/m0/s1
InChIKeyVTZOYHADOGANFD-QHCPKHFHSA-N
XLogP3.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 125011929) is (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is O=C1NCCN(C(=O)CCc2ccc(Cl)cc2)[C@H]1Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is VTZOYHADOGANFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c26-22-8-3-18(4-9-22)5-10-24(30)29-16-15-28-25(31)23(29)17-19-1-6-20(7-2-19)21-11-13-27-14-12-21/h1-4,6-9,11-14,23H,5,10,15-17H2,(H,28,31)/t23-/m0/s1.
What are the key properties of (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 433.94 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 125011929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).