2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone

C18H22F2N2O2 — CID 110875935

IUPAC2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C18H22F2N2O2/c19-14-6-4-13(5-7-14)10-17(23)22-12-15(20)11-16(22)18(24)21-8-2-1-3-9-21/h4-7,15-16H,1-3,8-12H2/t15-,16-/m0/s1
InChIKeyPWALUNLTWVDTEY-HOTGVXAUSA-N
MW336.38 g/mol
LogP2.32
Rot. Bonds3

About 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 110875935) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID110875935
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C18H22F2N2O2/c19-14-6-4-13(5-7-14)10-17(23)22-12-15(20)11-16(22)18(24)21-8-2-1-3-9-21/h4-7,15-16H,1-3,8-12H2/t15-,16-/m0/s1
InChIKeyPWALUNLTWVDTEY-HOTGVXAUSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 110875935) is 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone is O=C([C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PWALUNLTWVDTEY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22F2N2O2/c19-14-6-4-13(5-7-14)10-17(23)22-12-15(20)11-16(22)18(24)21-8-2-1-3-9-21/h4-7,15-16H,1-3,8-12H2/t15-,16-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 336.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110875935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).