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

C28H29F2NO — CID 130474213

IUPAC(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole
SMILESCCC[C@H](C)CC1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1
InChIInChI=1S/C28H29F2NO/c1-3-5-19(2)16-28-31-24(18-32-28)17-27-25(20-8-12-22(29)13-9-20)6-4-7-26(27)21-10-14-23(30)15-11-21/h4,6-15,19,24H,3,5,16-18H2,1-2H3/t19-,24-/m0/s1
InChIKeyPFZCXNRZBLIMCM-CYFREDJKSA-N
MW433.54 g/mol
LogP7.46
Rot. Bonds8

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

(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole (PubChem CID 130474213) has the molecular formula C28H29F2NO and a molecular weight of 433.54 g/mol. Its IUPAC name is (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole
PubChem CID130474213
Molecular FormulaC28H29F2NO
Molecular Weight433.54 g/mol
Exact Mass433.22
IUPAC Name(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole
SMILESCCC[C@H](C)CC1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1
InChIInChI=1S/C28H29F2NO/c1-3-5-19(2)16-28-31-24(18-32-28)17-27-25(20-8-12-22(29)13-9-20)6-4-7-26(27)21-10-14-23(30)15-11-21/h4,6-15,19,24H,3,5,16-18H2,1-2H3/t19-,24-/m0/s1
InChIKeyPFZCXNRZBLIMCM-CYFREDJKSA-N
XLogP7.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole (CID 130474213) is (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole is CCC[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-methylpentyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is PFZCXNRZBLIMCM-CYFREDJKSA-N. The full InChI is InChI=1S/C28H29F2NO/c1-3-5-19(2)16-28-31-24(18-32-28)17-27-25(20-8-12-22(29)13-9-20)6-4-7-26(27)21-10-14-23(30)15-11-21/h4,6-15,19,24H,3,5,16-18H2,1-2H3/t19-,24-/m0/s1.
What are the key properties of (4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 433.54 g/mol, XLogP of 7.46, 8 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-methylpentyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 130474213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).