(2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one

C18H18F2N2O2 — CID 94820113

IUPAC(2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc(F)c(F)c1)C(=O)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C18H18F2N2O2/c1-12(24-14-4-5-15(19)16(20)11-14)18(23)22-10-2-3-17(22)13-6-8-21-9-7-13/h4-9,11-12,17H,2-3,10H2,1H3/t12-,17-/m0/s1
InChIKeyGXAXSJFLRYRZNW-SJCJKPOMSA-N
MW332.35 g/mol
LogP3.49
Rot. Bonds4

About (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one

(2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 94820113) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
PubChem CID94820113
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](Oc1ccc(F)c(F)c1)C(=O)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C18H18F2N2O2/c1-12(24-14-4-5-15(19)16(20)11-14)18(23)22-10-2-3-17(22)13-6-8-21-9-7-13/h4-9,11-12,17H,2-3,10H2,1H3/t12-,17-/m0/s1
InChIKeyGXAXSJFLRYRZNW-SJCJKPOMSA-N
XLogP3.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
(2S,3S)-2-amino-3-methyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)pentan-1-one
CID 61155959
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51923923
2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42936291
(2S)-1-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2-pyridin-3-yloxypropan-1-one
CID 124566559
2-amino-4-methyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)pentan-1-one
CID 43579561
(3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide
CID 98728668
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 136578063
(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one
CID 124832353
(2R)-N-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 124872162
methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
CID 86994028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one (CID 94820113) is (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one is C[C@H](Oc1ccc(F)c(F)c1)C(=O)N1CCC[C@H]1c1ccncc1.
What is the InChIKey of (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is GXAXSJFLRYRZNW-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-12(24-14-4-5-15(19)16(20)11-14)18(23)22-10-2-3-17(22)13-6-8-21-9-7-13/h4-9,11-12,17H,2-3,10H2,1H3/t12-,17-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
(2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 332.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 94820113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).