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

C24H20F3NO2 — CID 59069410

IUPAC(4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccccc1C1=N[C@@H](c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[C@@H](C)O1
InChIInChI=1S/C24H20F3NO2/c1-15-5-3-4-6-21(15)23-28-22(16(2)29-23)19-9-7-17(8-10-19)18-11-13-20(14-12-18)30-24(25,26)27/h3-14,16,22H,1-2H3/t16-,22-/m1/s1
InChIKeyKNUDBHSZIMYXQQ-OPAMFIHVSA-N
MW411.42 g/mol
LogP6.47
Rot. Bonds4

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

(4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 59069410) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID59069410
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Name(4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccccc1C1=N[C@@H](c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[C@@H](C)O1
InChIInChI=1S/C24H20F3NO2/c1-15-5-3-4-6-21(15)23-28-22(16(2)29-23)19-9-7-17(8-10-19)18-11-13-20(14-12-18)30-24(25,26)27/h3-14,16,22H,1-2H3/t16-,22-/m1/s1
InChIKeyKNUDBHSZIMYXQQ-OPAMFIHVSA-N
XLogP6.47
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

Etoxazole
CID 153974
2-(4-Methoxyphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 9547841
4-(4-Decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15007800
2-(4-Methoxyphenyl)-4-phenyl-4,5-dihydrooxazole
CID 17756908
Benzylimidobis(p-methoxyphenyl)methane
CID 68233
2-(2,6-Difluorophenyl)-4-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 14853219
2-(2,6-Difluorophenyl)-4-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazole
CID 14853245
4-(4-Butoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853248
2-(2,6-Difluorophenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazole
CID 14853255
2-(2,6-Difluorophenyl)-4-(4-octoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 15007796
2-(2,6-Difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 15007808
2-(2,6-Difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 15007809

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 59069410) is (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is Cc1ccccc1C1=N[C@@H](c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[C@@H](C)O1.
What is the InChIKey of (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is KNUDBHSZIMYXQQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H20F3NO2/c1-15-5-3-4-6-21(15)23-28-22(16(2)29-23)19-9-7-17(8-10-19)18-11-13-20(14-12-18)30-24(25,26)27/h3-14,16,22H,1-2H3/t16-,22-/m1/s1.
What are the key properties of (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
(4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 411.42 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).