5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C23H21F6NO2 — CID 123526757

IUPAC5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1cc(C2OC(=O)N3C(c4cc(C(F)(F)F)ccc4C)CCCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-12-8-14(10-16(9-12)23(27,28)29)20-19-5-3-4-18(30(19)21(31)32-20)17-11-15(22(24,25)26)7-6-13(17)2/h6-11,18-20H,3-5H2,1-2H3
InChIKeyNSSZREUAFFXBSD-UHFFFAOYSA-N
MW457.41 g/mol
LogP7.13
Rot. Bonds2

About 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 123526757) has the molecular formula C23H21F6NO2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID123526757
Molecular FormulaC23H21F6NO2
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1cc(C2OC(=O)N3C(c4cc(C(F)(F)F)ccc4C)CCCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-12-8-14(10-16(9-12)23(27,28)29)20-19-5-3-4-18(30(19)21(31)32-20)17-11-15(22(24,25)26)7-6-13(17)2/h6-11,18-20H,3-5H2,1-2H3
InChIKeyNSSZREUAFFXBSD-UHFFFAOYSA-N
XLogP7.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 123526757) is 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is Cc1cc(C2OC(=O)N3C(c4cc(C(F)(F)F)ccc4C)CCCC23)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is NSSZREUAFFXBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO2/c1-12-8-14(10-16(9-12)23(27,28)29)20-19-5-3-4-18(30(19)21(31)32-20)17-11-15(22(24,25)26)7-6-13(17)2/h6-11,18-20H,3-5H2,1-2H3.
What are the key properties of 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 457.41 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 123526757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).