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

C25H19F4NO — CID 59069404

IUPAC(4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(-c2ccc3c(c2)CC(F)(F)C3)cc1
InChIInChI=1S/C25H19F4NO/c1-14-23(30-24(31-14)22-20(26)3-2-4-21(22)27)16-7-5-15(6-8-16)17-9-10-18-12-25(28,29)13-19(18)11-17/h2-11,14,23H,12-13H2,1H3/t14-,23-/m0/s1
InChIKeyHPVWWOWERZYHNB-PSLXWICFSA-N
MW425.43 g/mol
LogP6.27
Rot. Bonds3

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

(4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 59069404) has the molecular formula C25H19F4NO and a molecular weight of 425.43 g/mol. Its IUPAC name is (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
PubChem CID59069404
Molecular FormulaC25H19F4NO
Molecular Weight425.43 g/mol
Exact Mass425.14
IUPAC Name(4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(-c2ccc3c(c2)CC(F)(F)C3)cc1
InChIInChI=1S/C25H19F4NO/c1-14-23(30-24(31-14)22-20(26)3-2-4-21(22)27)16-7-5-15(6-8-16)17-9-10-18-12-25(28,29)13-19(18)11-17/h2-11,14,23H,12-13H2,1H3/t14-,23-/m0/s1
InChIKeyHPVWWOWERZYHNB-PSLXWICFSA-N
XLogP6.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

4-(4-Tert-butylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853220
2-(2,6-Difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007761
2-(2,6-Difluorophenyl)-4-(4-n-decylphenyl)-2-oxazoline
CID 15007772
2-(2,6-Difluorophenyl)-4-(4-ethylphenyl)-4,5-dihydro-1,3-oxazole
CID 76334202
2-(2,6-Difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 14853231
2-(2,6-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 14853251
2-(2,6-Difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007777
2-(2,6-Difluorophenyl)-4-(4-pentadecylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007780
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008028
2-(2,6-Difluorophenyl)-4-(2-fluoro-4-heptylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008032
2-(2,6-Difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008036
4-(4-Decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15008037

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (CID 59069404) is (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)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(-c2ccc3c(c2)CC(F)(F)C3)cc1.
What is the InChIKey of (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is HPVWWOWERZYHNB-PSLXWICFSA-N. The full InChI is InChI=1S/C25H19F4NO/c1-14-23(30-24(31-14)22-20(26)3-2-4-21(22)27)16-7-5-15(6-8-16)17-9-10-18-12-25(28,29)13-19(18)11-17/h2-11,14,23H,12-13H2,1H3/t14-,23-/m0/s1.
What are the key properties of (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
(4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 425.43 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[4-(2,2-difluoro-1,3-dihydroinden-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).