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

C24H18F5NO2 — CID 59069409

IUPAC(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[C@H]1N=C(c2c(F)cccc2F)O[C@H]1C
InChIInChI=1S/C24H18F5NO2/c1-13-12-16(15-6-9-17(10-7-15)32-24(27,28)29)8-11-18(13)22-14(2)31-23(30-22)21-19(25)4-3-5-20(21)26/h3-12,14,22H,1-2H3/t14-,22-/m0/s1
InChIKeyIXULSLVXFPUGBM-FPTDNZKUSA-N
MW447.40 g/mol
LogP6.75
Rot. Bonds4

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

(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 59069409) has the molecular formula C24H18F5NO2 and a molecular weight of 447.40 g/mol. Its IUPAC name is (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID59069409
Molecular FormulaC24H18F5NO2
Molecular Weight447.40 g/mol
Exact Mass447.13
IUPAC Name(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[C@H]1N=C(c2c(F)cccc2F)O[C@H]1C
InChIInChI=1S/C24H18F5NO2/c1-13-12-16(15-6-9-17(10-7-15)32-24(27,28)29)8-11-18(13)22-14(2)31-23(30-22)21-19(25)4-3-5-20(21)26/h3-12,14,22H,1-2H3/t14-,22-/m0/s1
InChIKeyIXULSLVXFPUGBM-FPTDNZKUSA-N
XLogP6.75
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 147993167
(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 159478693
2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 123864669
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 12056922
(4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069407
(5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199838
(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 159002932
(4R,5S)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069415
(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069441
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199826
(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069376
(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 12056913

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 59069409) is (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[C@H]1N=C(c2c(F)cccc2F)O[C@H]1C.
What is the InChIKey of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is IXULSLVXFPUGBM-FPTDNZKUSA-N. The full InChI is InChI=1S/C24H18F5NO2/c1-13-12-16(15-6-9-17(10-7-15)32-24(27,28)29)8-11-18(13)22-14(2)31-23(30-22)21-19(25)4-3-5-20(21)26/h3-12,14,22H,1-2H3/t14-,22-/m0/s1.
What are the key properties of (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 447.40 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).