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

C23H22FN3O — CID 124966343

IUPAC(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(Cc2cccc(F)c2)[C@H]1Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C23H22FN3O/c24-21-5-1-3-18(13-21)16-27-12-11-26-23(28)22(27)14-17-6-8-19(9-7-17)20-4-2-10-25-15-20/h1-10,13,15,22H,11-12,14,16H2,(H,26,28)/t22-/m0/s1
InChIKeyILCAQOJCNNOSEJ-QFIPXVFZSA-N
MW375.45 g/mol
LogP3.43
Rot. Bonds5

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

(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 124966343) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID124966343
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(Cc2cccc(F)c2)[C@H]1Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C23H22FN3O/c24-21-5-1-3-18(13-21)16-27-12-11-26-23(28)22(27)14-17-6-8-19(9-7-17)20-4-2-10-25-15-20/h1-10,13,15,22H,11-12,14,16H2,(H,26,28)/t22-/m0/s1
InChIKeyILCAQOJCNNOSEJ-QFIPXVFZSA-N
XLogP3.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 124966343) is (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is O=C1NCCN(Cc2cccc(F)c2)[C@H]1Cc1ccc(-c2cccnc2)cc1.
What is the InChIKey of (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is ILCAQOJCNNOSEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22FN3O/c24-21-5-1-3-18(13-21)16-27-12-11-26-23(28)22(27)14-17-6-8-19(9-7-17)20-4-2-10-25-15-20/h1-10,13,15,22H,11-12,14,16H2,(H,26,28)/t22-/m0/s1.
What are the key properties of (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 375.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124966343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).