1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one

C24H25FN2O4 — CID 29365121

IUPAC1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CCc2ncc(-c3ccccc3F)o2)c1
InChIInChI=1S/C24H25FN2O4/c1-29-16-9-10-21(30-2)18(14-16)20-8-5-13-27(20)24(28)12-11-23-26-15-22(31-23)17-6-3-4-7-19(17)25/h3-4,6-7,9-10,14-15,20H,5,8,11-13H2,1-2H3/t20-/m0/s1
InChIKeyMPVPUIAKMNYKPW-FQEVSTJZSA-N
MW424.47 g/mol
LogP4.79
Rot. Bonds7

About 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 29365121) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID29365121
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CCc2ncc(-c3ccccc3F)o2)c1
InChIInChI=1S/C24H25FN2O4/c1-29-16-9-10-21(30-2)18(14-16)20-8-5-13-27(20)24(28)12-11-23-26-15-22(31-23)17-6-3-4-7-19(17)25/h3-4,6-7,9-10,14-15,20H,5,8,11-13H2,1-2H3/t20-/m0/s1
InChIKeyMPVPUIAKMNYKPW-FQEVSTJZSA-N
XLogP4.79
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 43041691
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 60618845
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25362614
3-(2,5-dimethoxyphenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 55888907
1-(3-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119379130
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
1-(4-aminopiperidin-1-yl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119374553
N-(3,4-dichlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-2-carboxamide
CID 55603823
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 55447935
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 134036252

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one (CID 29365121) is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one is COc1ccc(OC)c([C@@H]2CCCN2C(=O)CCc2ncc(-c3ccccc3F)o2)c1.
What is the InChIKey of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is MPVPUIAKMNYKPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-29-16-9-10-21(30-2)18(14-16)20-8-5-13-27(20)24(28)12-11-23-26-15-22(31-23)17-6-3-4-7-19(17)25/h3-4,6-7,9-10,14-15,20H,5,8,11-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 424.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 29365121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).