(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

C25H30FN3O3 — CID 42594951

IUPAC(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCc1ccccc1OC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H30FN3O3/c1-18-5-2-3-8-23(18)32-21-9-12-28(13-10-21)24(30)16-22-25(31)27-11-14-29(22)17-19-6-4-7-20(26)15-19/h2-8,15,21-22H,9-14,16-17H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyRKTLWFWAJSSQHQ-QFIPXVFZSA-N
MW439.53 g/mol
LogP2.89
Rot. Bonds6

About (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 42594951) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID42594951
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCc1ccccc1OC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H30FN3O3/c1-18-5-2-3-8-23(18)32-21-9-12-28(13-10-21)24(30)16-22-25(31)27-11-14-29(22)17-19-6-4-7-20(26)15-19/h2-8,15,21-22H,9-14,16-17H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyRKTLWFWAJSSQHQ-QFIPXVFZSA-N
XLogP2.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one with MolForge

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Related Compounds

(3R)-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25457354
(3R)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 42404182
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperazine-1-carboxylate
CID 45220215
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 45213414
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
4-[(3-fluorophenyl)methyl]-3-[2-(oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
CID 45242447
N-[2-(dimethylamino)ethyl]-2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95725614
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 26394507
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (CID 42594951) is (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is Cc1ccccc1OC1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2)CC1.
What is the InChIKey of (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is RKTLWFWAJSSQHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-18-5-2-3-8-23(18)32-21-9-12-28(13-10-21)24(30)16-22-25(31)27-11-14-29(22)17-19-6-4-7-20(26)15-19/h2-8,15,21-22H,9-14,16-17H2,1H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 439.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 42594951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).