1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione

C21H27FN2O3 — CID 110625753

IUPAC1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCC1CCN(C(=O)C2CCCN2C(=O)CCC(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H27FN2O3/c1-15-10-13-23(14-11-15)21(27)18-7-4-12-24(18)20(26)9-8-19(25)16-5-2-3-6-17(16)22/h2-3,5-6,15,18H,4,7-14H2,1H3
InChIKeyVMBWZOLOIHDEDL-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.04
Rot. Bonds5

About 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione

1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 110625753) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID110625753
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCC1CCN(C(=O)C2CCCN2C(=O)CCC(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H27FN2O3/c1-15-10-13-23(14-11-15)21(27)18-7-4-12-24(18)20(26)9-8-19(25)16-5-2-3-6-17(16)22/h2-3,5-6,15,18H,4,7-14H2,1H3
InChIKeyVMBWZOLOIHDEDL-UHFFFAOYSA-N
XLogP3.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625756
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
[(2S)-1-(2-methylbenzoyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285877
1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110607731
1-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 42702614
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
1-(2-fluorophenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63623184
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110285916
1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione
CID 110607653
(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305827
1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110305871
1-(4-chlorophenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110305907

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione (CID 110625753) is 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione is CC1CCN(C(=O)C2CCCN2C(=O)CCC(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is VMBWZOLOIHDEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-15-10-13-23(14-11-15)21(27)18-7-4-12-24(18)20(26)9-8-19(25)16-5-2-3-6-17(16)22/h2-3,5-6,15,18H,4,7-14H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione?
1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 374.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110625753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).