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

C22H20BrFN2O2 — CID 55889460

IUPAC1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C22H20BrFN2O2/c23-17-4-1-3-16(13-17)19-5-2-12-26(19)22(27)11-10-21-25-14-20(28-21)15-6-8-18(24)9-7-15/h1,3-4,6-9,13-14,19H,2,5,10-12H2
InChIKeyGCINMCHGEMFINR-UHFFFAOYSA-N
MW443.32 g/mol
LogP5.54
Rot. Bonds5

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

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 55889460) has the molecular formula C22H20BrFN2O2 and a molecular weight of 443.32 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID55889460
Molecular FormulaC22H20BrFN2O2
Molecular Weight443.32 g/mol
Exact Mass442.07
IUPAC Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C22H20BrFN2O2/c23-17-4-1-3-16(13-17)19-5-2-12-26(19)22(27)11-10-21-25-14-20(28-21)15-6-8-18(24)9-7-15/h1,3-4,6-9,13-14,19H,2,5,10-12H2
InChIKeyGCINMCHGEMFINR-UHFFFAOYSA-N
XLogP5.54
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55889332
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
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
1-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-3-carboxylic acid
CID 119136265
(2S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365584
[2-(3-bromophenyl)pyrrolidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 55889204
1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 52532817
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 37334143

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one (CID 55889460) is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one is O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is GCINMCHGEMFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O2/c23-17-4-1-3-16(13-17)19-5-2-12-26(19)22(27)11-10-21-25-14-20(28-21)15-6-8-18(24)9-7-15/h1,3-4,6-9,13-14,19H,2,5,10-12H2.
What are the key properties of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 443.32 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 55889460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).