3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C18H24F2N2O — CID 129428086

IUPAC3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCC[C@H]1[C@H]1CCCN1C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C18H24F2N2O/c1-21-10-2-4-16(21)17-5-3-11-22(17)18(23)9-7-13-6-8-14(19)15(20)12-13/h6,8,12,16-17H,2-5,7,9-11H2,1H3/t16-,17+/m0/s1
InChIKeyNTBUIKYQVCAWPU-DLBZAZTESA-N
MW322.40 g/mol
LogP2.98
Rot. Bonds4

About 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129428086) has the molecular formula C18H24F2N2O and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID129428086
Molecular FormulaC18H24F2N2O
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCC[C@H]1[C@H]1CCCN1C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C18H24F2N2O/c1-21-10-2-4-16(21)17-5-3-11-22(17)18(23)9-7-13-6-8-14(19)15(20)12-13/h6,8,12,16-17H,2-5,7,9-11H2,1H3/t16-,17+/m0/s1
InChIKeyNTBUIKYQVCAWPU-DLBZAZTESA-N
XLogP2.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
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CID 129428352
1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
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3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
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3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102737950
3-(3,4-difluorophenyl)-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800411
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 129428086) is 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CN1CCC[C@H]1[C@H]1CCCN1C(=O)CCc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is NTBUIKYQVCAWPU-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24F2N2O/c1-21-10-2-4-16(21)17-5-3-11-22(17)18(23)9-7-13-6-8-14(19)15(20)12-13/h6,8,12,16-17H,2-5,7,9-11H2,1H3/t16-,17+/m0/s1.
What are the key properties of 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 322.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129428086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).