5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole

C23H23F3N2O2 — CID 11676036

IUPAC5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)nc1CCN1CCCC1
InChIInChI=1S/C23H23F3N2O2/c1-16-21(11-14-28-12-2-3-13-28)27-22(29-16)18-9-7-17(8-10-18)19-5-4-6-20(15-19)30-23(24,25)26/h4-10,15H,2-3,11-14H2,1H3
InChIKeyPIWREYBYMVOAAH-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.85
Rot. Bonds6

About 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole

5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole (PubChem CID 11676036) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
PubChem CID11676036
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)nc1CCN1CCCC1
InChIInChI=1S/C23H23F3N2O2/c1-16-21(11-14-28-12-2-3-13-28)27-22(29-16)18-9-7-17(8-10-18)19-5-4-6-20(15-19)30-23(24,25)26/h4-10,15H,2-3,11-14H2,1H3
InChIKeyPIWREYBYMVOAAH-UHFFFAOYSA-N
XLogP5.85
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11531657
2-[4-(2-methoxypyrimidin-5-yl)phenyl]-5-methyl-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11603019
5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11668365
5-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
CID 143186014
4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951484
5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56758334
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 69171880
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
1-(azepan-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110649497
(3S)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)piperidin-3-ol
CID 95348668
2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 56757456

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole?
The IUPAC name of 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole (CID 11676036) is 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole is Cc1oc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)nc1CCN1CCCC1.
What is the InChIKey of 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole?
The InChIKey is PIWREYBYMVOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-16-21(11-14-28-12-2-3-13-28)27-22(29-16)18-9-7-17(8-10-18)19-5-4-6-20(15-19)30-23(24,25)26/h4-10,15H,2-3,11-14H2,1H3.
What are the key properties of 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole?
5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole has a molecular weight of 416.44 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 11676036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).