(4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole

C26H25F3N2O — CID 138376262

IUPAC(4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole
SMILESCc1nc(C2=N[C@@H](C(C)(C)C)C(c3ccccc3)(c3ccccc3)O2)ccc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O/c1-17-20(26(27,28)29)15-16-21(30-17)22-31-23(24(2,3)4)25(32-22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16,23H,1-4H3/t23-/m0/s1
InChIKeyBJIHFHLIFFAYOR-QHCPKHFHSA-N
MW438.49 g/mol
LogP6.54
Rot. Bonds3

About (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole

(4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole (PubChem CID 138376262) has the molecular formula C26H25F3N2O and a molecular weight of 438.49 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole
PubChem CID138376262
Molecular FormulaC26H25F3N2O
Molecular Weight438.49 g/mol
Exact Mass438.19
IUPAC Name(4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole
SMILESCc1nc(C2=N[C@@H](C(C)(C)C)C(c3ccccc3)(c3ccccc3)O2)ccc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O/c1-17-20(26(27,28)29)15-16-21(30-17)22-31-23(24(2,3)4)25(32-22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16,23H,1-4H3/t23-/m0/s1
InChIKeyBJIHFHLIFFAYOR-QHCPKHFHSA-N
XLogP6.54
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)-5,5-diphenyl-4H-1,3-oxazole
CID 138376264
(4S)-2-[2-[(4S)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]propan-2-yl]-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 11376555
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386
[6-methyl-5-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 138527432
4-benzyl-2-[2-(4-benzyl-5,5-diphenyl-4H-1,3-oxazol-2-yl)propan-2-yl]-5,5-diphenyl-4H-1,3-oxazole
CID 134338244
(4S)-4-tert-butyl-2,2-dimethyl-5,5-diphenyl-1,3-oxazolidine
CID 102295089
5-chloro-8-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine
CID 169259644
2-methyl-6-propyl-3-(trifluoromethyl)pyridine
CID 145086517
(4R)-2-[2-[(4R)-5,5-bis(4-methylphenyl)-4-phenyl-4H-1,3-oxazol-2-yl]propan-2-yl]-5,5-bis(4-methylphenyl)-4-phenyl-4H-1,3-oxazole
CID 66632300
1,1-difluoroethylbenzene
CID 10942535
(4R)-5,5-diphenyl-4-propan-2-yl-4H-1,3-oxazole
CID 174626798
2-methyl-3-(trifluoromethyl)pyridine
CID 14761443

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole (CID 138376262) is (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole is Cc1nc(C2=N[C@@H](C(C)(C)C)C(c3ccccc3)(c3ccccc3)O2)ccc1C(F)(F)F.
What is the InChIKey of (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole?
The InChIKey is BJIHFHLIFFAYOR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F3N2O/c1-17-20(26(27,28)29)15-16-21(30-17)22-31-23(24(2,3)4)25(32-22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-16,23H,1-4H3/t23-/m0/s1.
What are the key properties of (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole?
(4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole has a molecular weight of 438.49 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-5,5-diphenyl-4H-1,3-oxazole is sourced from PubChem (CID 138376262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).