1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C19H22F2N2O2 — CID 166403460

IUPAC1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(F)(c3ccccc3F)C2)CC1
InChIInChI=1S/C19H22F2N2O2/c1-2-17(24)22-10-7-14(8-11-22)18(25)23-12-9-19(21,13-23)15-5-3-4-6-16(15)20/h2-6,14H,1,7-13H2
InChIKeyVSPSOPJOLVMUOL-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.65
Rot. Bonds3

About 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166403460) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166403460
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(F)(c3ccccc3F)C2)CC1
InChIInChI=1S/C19H22F2N2O2/c1-2-17(24)22-10-7-14(8-11-22)18(25)23-12-9-19(21,13-23)15-5-3-4-6-16(15)20/h2-6,14H,1,7-13H2
InChIKeyVSPSOPJOLVMUOL-UHFFFAOYSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-difluorophenyl)cyclohexyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166415999
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037
N-[1-(2-fluorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411319
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412687
1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412778
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166410765
1-[4-[3-(2-chlorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166407788
1-[4-(3-ethyl-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411061
1-[4-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166407864

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166403460) is 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(F)(c3ccccc3F)C2)CC1.
What is the InChIKey of 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VSPSOPJOLVMUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-2-17(24)22-10-7-14(8-11-22)18(25)23-12-9-19(21,13-23)15-5-3-4-6-16(15)20/h2-6,14H,1,7-13H2.
What are the key properties of 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 348.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166403460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).