2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole

C21H19F3N2O — CID 45212270

IUPAC2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2ccc(F)cc2F)nc1CN1CCCC1c1ccc(F)cc1
InChIInChI=1S/C21H19F3N2O/c1-13-19(25-21(27-13)17-9-8-16(23)11-18(17)24)12-26-10-2-3-20(26)14-4-6-15(22)7-5-14/h4-9,11,20H,2-3,10,12H2,1H3
InChIKeyAGTVSKGVQAQFRR-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.40
Rot. Bonds4

About 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole

2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 45212270) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID45212270
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2ccc(F)cc2F)nc1CN1CCCC1c1ccc(F)cc1
InChIInChI=1S/C21H19F3N2O/c1-13-19(25-21(27-13)17-9-8-16(23)11-18(17)24)12-26-10-2-3-20(26)14-4-6-15(22)7-5-14/h4-9,11,20H,2-3,10,12H2,1H3
InChIKeyAGTVSKGVQAQFRR-UHFFFAOYSA-N
XLogP5.40
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-4-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 45203290
2-(2-chlorophenyl)-4-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42453226
2-(2-chlorophenyl)-4-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42453219
2-(2-ethoxyphenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 45230544
N-[2-[(2S)-1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]ethyl]acetamide
CID 25383210
[1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42305853
ethyl 1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylate
CID 45195176
2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,3-oxazole
CID 45251385
2-(4-methoxy-2,3-dimethylphenyl)-4-[[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 26391215
4-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 94616382
2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 45208727
2-(2,4-dimethoxyphenyl)-4-[[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42288009

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole (CID 45212270) is 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole is Cc1oc(-c2ccc(F)cc2F)nc1CN1CCCC1c1ccc(F)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is AGTVSKGVQAQFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c1-13-19(25-21(27-13)17-9-8-16(23)11-18(17)24)12-26-10-2-3-20(26)14-4-6-15(22)7-5-14/h4-9,11,20H,2-3,10,12H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 372.39 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 45212270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).