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

C26H26FN3O3 — CID 95811827

IUPAC(3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)CCCOc2ccccc2F)[C@H]1Cc1ccccc1-c1cccnc1
InChIInChI=1S/C26H26FN3O3/c27-22-10-3-4-11-24(22)33-16-6-12-25(31)30-15-14-29-26(32)23(30)17-19-7-1-2-9-21(19)20-8-5-13-28-18-20/h1-5,7-11,13,18,23H,6,12,14-17H2,(H,29,32)/t23-/m0/s1
InChIKeyKDEQUSVCQMFHKO-QHCPKHFHSA-N
MW447.51 g/mol
LogP3.62
Rot. Bonds8

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

(3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 95811827) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID95811827
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)CCCOc2ccccc2F)[C@H]1Cc1ccccc1-c1cccnc1
InChIInChI=1S/C26H26FN3O3/c27-22-10-3-4-11-24(22)33-16-6-12-25(31)30-15-14-29-26(32)23(30)17-19-7-1-2-9-21(19)20-8-5-13-28-18-20/h1-5,7-11,13,18,23H,6,12,14-17H2,(H,29,32)/t23-/m0/s1
InChIKeyKDEQUSVCQMFHKO-QHCPKHFHSA-N
XLogP3.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 23635314
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Ave-0118
CID 9811357
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
Nalpha-[trans-4-(Aminomethyl)cyclohexane-1-Carbonyl]-N-Octyl-O-[(Pyridin-4-Yl)methyl]-L-Tyrosinamide
CID 10697355
4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168280932
NK3201
CID 213050

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 95811827) is (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one is O=C1NCCN(C(=O)CCCOc2ccccc2F)[C@H]1Cc1ccccc1-c1cccnc1.
What is the InChIKey of (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is KDEQUSVCQMFHKO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-22-10-3-4-11-24(22)33-16-6-12-25(31)30-15-14-29-26(32)23(30)17-19-7-1-2-9-21(19)20-8-5-13-28-18-20/h1-5,7-11,13,18,23H,6,12,14-17H2,(H,29,32)/t23-/m0/s1.
What are the key properties of (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 447.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95811827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).