(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

C20H20F3NO — CID 162417403

IUPAC(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCCCC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO/c1-2-3-9-17-18(14-10-12-16(13-11-14)20(21,22)23)25-19(24-17)15-7-5-4-6-8-15/h4-8,10-13,17-18H,2-3,9H2,1H3/t17-,18-/m0/s1
InChIKeyYVOJFPWMASHNNB-ROUUACIJSA-N
MW347.38 g/mol
LogP5.78
Rot. Bonds5

About (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 162417403) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID162417403
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCCCC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO/c1-2-3-9-17-18(14-10-12-16(13-11-14)20(21,22)23)25-19(24-17)15-7-5-4-6-8-15/h4-8,10-13,17-18H,2-3,9H2,1H3/t17-,18-/m0/s1
InChIKeyYVOJFPWMASHNNB-ROUUACIJSA-N
XLogP5.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Diphenyl-1,3-oxazoline
CID 10889524
2-(4-Propylphenyl)-4,5-dihydro-1,3-oxazole
CID 12793312
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-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 2725909
2-(3-Methylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 9547842
2-(4-Butylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519396
2-(2,6-Difluorophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 44414791
2-(4-Ethylphenyl)-4,5-dihydrooxazole
CID 66764190
2-(4-Decylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519401

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 162417403) is (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is CCCC[C@@H]1N=C(c2ccccc2)O[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is YVOJFPWMASHNNB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-2-3-9-17-18(14-10-12-16(13-11-14)20(21,22)23)25-19(24-17)15-7-5-4-6-8-15/h4-8,10-13,17-18H,2-3,9H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 347.38 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-butyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 162417403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).