1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C20H25FN2O3 — CID 166410765

IUPAC1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCCC2c2c(F)cccc2OC)CC1
InChIInChI=1S/C20H25FN2O3/c1-3-18(24)22-12-9-14(10-13-22)20(25)23-11-5-7-16(23)19-15(21)6-4-8-17(19)26-2/h3-4,6,8,14,16H,1,5,7,9-13H2,2H3
InChIKeyJRFKWLRISAUTRT-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.92
Rot. Bonds4

About 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166410765) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166410765
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCCC2c2c(F)cccc2OC)CC1
InChIInChI=1S/C20H25FN2O3/c1-3-18(24)22-12-9-14(10-13-22)20(25)23-11-5-7-16(23)19-15(21)6-4-8-17(19)26-2/h3-4,6,8,14,16H,1,5,7,9-13H2,2H3
InChIKeyJRFKWLRISAUTRT-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175391092
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938814
1-[4-[5-(2-fluoro-6-methoxyphenyl)indazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667197
cyclopropyl-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 55526600
ethyl 4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 42920226
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
1-(2-fluoro-6-methoxybenzoyl)piperidine-4-carboxylic acid
CID 65432243
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
1-[3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667182
1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166403460
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 22400322

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166410765) is 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCCC2c2c(F)cccc2OC)CC1.
What is the InChIKey of 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JRFKWLRISAUTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-3-18(24)22-12-9-14(10-13-22)20(25)23-11-5-7-16(23)19-15(21)6-4-8-17(19)26-2/h3-4,6,8,14,16H,1,5,7,9-13H2,2H3.
What are the key properties of 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 360.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166410765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).