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

C23H16F5NO — CID 12056922

IUPAC(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F5NO/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)23(26,27)28/h2-13,21H,1H3/t13-,21-/m0/s1
InChIKeyIBODJWJFQKWLGB-ZSEKCTLFSA-N
MW417.38 g/mol
LogP6.56
Rot. Bonds3

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

(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 12056922) has the molecular formula C23H16F5NO and a molecular weight of 417.38 g/mol. Its IUPAC name is (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID12056922
Molecular FormulaC23H16F5NO
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC Name(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F5NO/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)23(26,27)28/h2-13,21H,1H3/t13-,21-/m0/s1
InChIKeyIBODJWJFQKWLGB-ZSEKCTLFSA-N
XLogP6.56
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 12056922) is (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is C[C@@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is IBODJWJFQKWLGB-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H16F5NO/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)23(26,27)28/h2-13,21H,1H3/t13-,21-/m0/s1.
What are the key properties of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 417.38 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 12056922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).