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

C22H16ClF2NO — CID 59069441

IUPAC(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1OC(c2c(F)cccc2F)=N[C@H]1c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClF2NO/c1-13-21(26-22(27-13)20-18(24)3-2-4-19(20)25)16-7-5-14(6-8-16)15-9-11-17(23)12-10-15/h2-13,21H,1H3/t13-,21-/m1/s1
InChIKeyCGCJKCQNPPUFMG-LRTDBIEQSA-N
MW383.83 g/mol
LogP6.19
Rot. Bonds3

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

(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 59069441) has the molecular formula C22H16ClF2NO and a molecular weight of 383.83 g/mol. Its IUPAC name is (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
PubChem CID59069441
Molecular FormulaC22H16ClF2NO
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1OC(c2c(F)cccc2F)=N[C@H]1c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClF2NO/c1-13-21(26-22(27-13)20-18(24)3-2-4-19(20)25)16-7-5-14(6-8-16)15-9-11-17(23)12-10-15/h2-13,21H,1H3/t13-,21-/m1/s1
InChIKeyCGCJKCQNPPUFMG-LRTDBIEQSA-N
XLogP6.19
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5S)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069415
(5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199838
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199826
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 12056922
(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 12056913
(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069446
(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)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069407
(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
(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,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069409
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (CID 59069441) is (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is C[C@H]1OC(c2c(F)cccc2F)=N[C@H]1c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is CGCJKCQNPPUFMG-LRTDBIEQSA-N. The full InChI is InChI=1S/C22H16ClF2NO/c1-13-21(26-22(27-13)20-18(24)3-2-4-19(20)25)16-7-5-14(6-8-16)15-9-11-17(23)12-10-15/h2-13,21H,1H3/t13-,21-/m1/s1.
What are the key properties of (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 383.83 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).