(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one

C23H26FN3O3 — CID 92990959

IUPAC(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1=O
InChIInChI=1S/C23H26FN3O3/c1-16-7-8-21(30-2)20(15-16)27-10-9-17(23(27)29)22(28)26-13-11-25(12-14-26)19-6-4-3-5-18(19)24/h3-8,15,17H,9-14H2,1-2H3/t17-/m1/s1
InChIKeyQQVUFTLQTILKOB-QGZVFWFLSA-N
MW411.48 g/mol
LogP2.84
Rot. Bonds4

About (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one

(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one (PubChem CID 92990959) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
PubChem CID92990959
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1=O
InChIInChI=1S/C23H26FN3O3/c1-16-7-8-21(30-2)20(15-16)27-10-9-17(23(27)29)22(28)26-13-11-25(12-14-26)19-6-4-3-5-18(19)24/h3-8,15,17H,9-14H2,1-2H3/t17-/m1/s1
InChIKeyQQVUFTLQTILKOB-QGZVFWFLSA-N
XLogP2.84
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 46163898
3-(4-acetylpiperazine-1-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 71955583
1-(2-fluoro-4-methylphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55604654
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3868449
1-(2-methoxy-5-methylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-oxopyrrolidine-3-carboxamide
CID 42863369
[4-(2-fluorophenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 1089294
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17120613
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 42853506
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 7417593
[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113077553

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one (CID 92990959) is (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one is COc1ccc(C)cc1N1CC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
The InChIKey is QQVUFTLQTILKOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-16-7-8-21(30-2)20(15-16)27-10-9-17(23(27)29)22(28)26-13-11-25(12-14-26)19-6-4-3-5-18(19)24/h3-8,15,17H,9-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one has a molecular weight of 411.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 92990959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).