3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C18H21F2N3O2 — CID 119650098

IUPAC3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCc1ncc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C18H21F2N3O2/c1-21-10-13-3-2-8-23(13)18(24)7-6-17-22-11-16(25-17)14-5-4-12(19)9-15(14)20/h4-5,9,11,13,21H,2-3,6-8,10H2,1H3
InChIKeyQYQNKZRZHAQRPV-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.76
Rot. Bonds6

About 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119650098) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119650098
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCc1ncc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C18H21F2N3O2/c1-21-10-13-3-2-8-23(13)18(24)7-6-17-22-11-16(25-17)14-5-4-12(19)9-15(14)20/h4-5,9,11,13,21H,2-3,6-8,10H2,1H3
InChIKeyQYQNKZRZHAQRPV-UHFFFAOYSA-N
XLogP2.76
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540119
1-[2-[3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56544319
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18135516
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119501785
1-[3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55959264
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 43041691
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 25475952
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119467216
2-[(2R)-4-[3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124704911
2-cyclopropyl-2-[3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoylamino]acetic acid
CID 119213751
N-(4-aminocyclohexyl)-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanamide;dihydrochloride
CID 119476385

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119650098) is 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCCN1C(=O)CCc1ncc(-c2ccc(F)cc2F)o1.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is QYQNKZRZHAQRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-21-10-13-3-2-8-23(13)18(24)7-6-17-22-11-16(25-17)14-5-4-12(19)9-15(14)20/h4-5,9,11,13,21H,2-3,6-8,10H2,1H3.
What are the key properties of 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 349.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119650098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).