(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole

C27H27F2NO — CID 145374456

IUPAC(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)CC1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1
InChIInChI=1S/C27H27F2NO/c1-3-18(2)15-27-30-23(17-31-27)16-26-24(19-7-11-21(28)12-8-19)5-4-6-25(26)20-9-13-22(29)14-10-20/h4-14,18,23H,3,15-17H2,1-2H3/t18-,23-/m0/s1
InChIKeyAEVUTHJFFHHDME-MBSDFSHPSA-N
MW419.52 g/mol
LogP7.07
Rot. Bonds7

About (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole

(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole (PubChem CID 145374456) has the molecular formula C27H27F2NO and a molecular weight of 419.52 g/mol. Its IUPAC name is (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole
PubChem CID145374456
Molecular FormulaC27H27F2NO
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)CC1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1
InChIInChI=1S/C27H27F2NO/c1-3-18(2)15-27-30-23(17-31-27)16-26-24(19-7-11-21(28)12-8-19)5-4-6-25(26)20-9-13-22(29)14-10-20/h4-14,18,23H,3,15-17H2,1-2H3/t18-,23-/m0/s1
InChIKeyAEVUTHJFFHHDME-MBSDFSHPSA-N
XLogP7.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,6S)-3-Benzyl-6-pentafluorophenyl-methyl-2,5-dimethoxy-3,6-dihydro-pyrazine
CID 100984930
(2R,5S)-2-[(2,4-difluoro-5-methylphenyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 89840065
4-[3-(4-Fluorophenyl)pentyl]-2-methyl-4,5-dihydro-1,3-oxazole
CID 91327565
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole
CID 130474213
N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide
CID 130474218
(4S)-4-[(2,6-difluorophenyl)methyl]-2-pentan-2-yl-4,5-dihydro-1,3-oxazole
CID 145374484
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 147067030
2-[2-[2-(4-fluorophenyl)-2-phenylethyl]-3-methyl-1H-naphthalen-2-yl]-4,5-dihydro-1,3-oxazole
CID 152291938
(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 159704989
(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 161409461
(s)-4-Benzyl-2-((1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)4,5-dihydrooxazole
CID 172676378
[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
CID 101372922

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole (CID 145374456) is (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole is CC[C@H](C)CC1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1.
What is the InChIKey of (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is AEVUTHJFFHHDME-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H27F2NO/c1-3-18(2)15-27-30-23(17-31-27)16-26-24(19-7-11-21(28)12-8-19)5-4-6-25(26)20-9-13-22(29)14-10-20/h4-14,18,23H,3,15-17H2,1-2H3/t18-,23-/m0/s1.
What are the key properties of (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 419.52 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 145374456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).