(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

C23H16F5NO2 — CID 147993167

IUPAC(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F5NO2/c1-13-21(29-22(30-13)20-18(24)3-2-4-19(20)25)16-7-5-14(6-8-16)15-9-11-17(12-10-15)31-23(26,27)28/h2-13,21H,1H3/t13-,21?/m0/s1
InChIKeyIVMFMEWXQWCVJX-JRTLGTJJSA-N
MW433.38 g/mol
LogP6.44
Rot. Bonds4

About (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 147993167) has the molecular formula C23H16F5NO2 and a molecular weight of 433.38 g/mol. Its IUPAC name is (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID147993167
Molecular FormulaC23H16F5NO2
Molecular Weight433.38 g/mol
Exact Mass433.11
IUPAC Name(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F5NO2/c1-13-21(29-22(30-13)20-18(24)3-2-4-19(20)25)16-7-5-14(6-8-16)15-9-11-17(12-10-15)31-23(26,27)28/h2-13,21H,1H3/t13-,21?/m0/s1
InChIKeyIVMFMEWXQWCVJX-JRTLGTJJSA-N
XLogP6.44
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 147993167) is (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is C[C@@H]1OC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is IVMFMEWXQWCVJX-JRTLGTJJSA-N. The full InChI is InChI=1S/C23H16F5NO2/c1-13-21(29-22(30-13)20-18(24)3-2-4-19(20)25)16-7-5-14(6-8-16)15-9-11-17(12-10-15)31-23(26,27)28/h2-13,21H,1H3/t13-,21?/m0/s1.
What are the key properties of (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 433.38 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 147993167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).