5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole

C25H20F4N2O3S — CID 42880577

IUPAC5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
SMILESCc1cc(-c2ccc3oc(C4CCCN4S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3c2)ccc1F
InChIInChI=1S/C25H20F4N2O3S/c1-15-12-16(7-9-20(15)26)17-8-10-23-21(13-17)30-24(34-23)22-6-3-11-31(22)35(32,33)19-5-2-4-18(14-19)25(27,28)29/h2,4-5,7-10,12-14,22H,3,6,11H2,1H3
InChIKeyQMJWFNWHHLZKGC-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.49
Rot. Bonds4

About 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole

5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole (PubChem CID 42880577) has the molecular formula C25H20F4N2O3S and a molecular weight of 504.51 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
PubChem CID42880577
Molecular FormulaC25H20F4N2O3S
Molecular Weight504.51 g/mol
Exact Mass504.11
IUPAC Name5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
SMILESCc1cc(-c2ccc3oc(C4CCCN4S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3c2)ccc1F
InChIInChI=1S/C25H20F4N2O3S/c1-15-12-16(7-9-20(15)26)17-8-10-23-21(13-17)30-24(34-23)22-6-3-11-31(22)35(32,33)19-5-2-4-18(14-19)25(27,28)29/h2,4-5,7-10,12-14,22H,3,6,11H2,1H3
InChIKeyQMJWFNWHHLZKGC-UHFFFAOYSA-N
XLogP6.49
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 46107748
5-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 46107761
2-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016250
2-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-5-phenyl-1,3-benzoxazole
CID 93016254
5-(2,4-difluorophenyl)-2-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]-1,3-benzoxazole
CID 93016318
2-thiophen-2-yl-5-[(2R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-oxadiazole
CID 92569579
thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015395
furan-2-yl-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 46107266
2-[(2R)-1-butylsulfonylpyrrolidin-2-yl]-5-(2-methylphenyl)-1,3-benzoxazole
CID 93016277
3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 107070709
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 93015660

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole (CID 42880577) is 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole is Cc1cc(-c2ccc3oc(C4CCCN4S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3c2)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
The InChIKey is QMJWFNWHHLZKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O3S/c1-15-12-16(7-9-20(15)26)17-8-10-23-21(13-17)30-24(34-23)22-6-3-11-31(22)35(32,33)19-5-2-4-18(14-19)25(27,28)29/h2,4-5,7-10,12-14,22H,3,6,11H2,1H3.
What are the key properties of 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole?
5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole has a molecular weight of 504.51 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylphenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 42880577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).