6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one

C32H30F9NO3 — CID 74316684

About 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one

6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one (PubChem CID 74316684) has the molecular formula C32H30F9NO3 and a molecular weight of 647.58 g/mol. Its IUPAC name is 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one
• PubChem CID: 74316684
• Molecular Formula: C32H30F9NO3
• Molecular Weight: 647.58 g/mol
• Exact Mass: 647.21
• IUPAC Name: 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one
• SMILES: COc1ccc(C(C)(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C
• InChI: InChI=1S/C32H30F9NO3/c1-17-10-27(18-11-22(31(36,37)38)14-23(12-18)32(39,40)41)45-28(43)42(17)16-19-13-21(30(33,34)35)6-8-24(19)25-15-20(29(2,3)4)7-9-26(25)44-5/h6-9,11-15,17,27H,10,16H2,1-5H3
• InChIKey: PPBGYLVPEPWGAT-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.58
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one?

The IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one (CID 74316684) is 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one.

What is the SMILES notation for 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one?

The canonical SMILES for 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one is COc1ccc(C(C)(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C.

What is the InChIKey of 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one?

The InChIKey is PPBGYLVPEPWGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F9NO3/c1-17-10-27(18-11-22(31(36,37)38)14-23(12-18)32(39,40)41)45-28(43)42(17)16-19-13-21(30(33,34)35)6-8-24(19)25-15-20(29(2,3)4)7-9-26(25)44-5/h6-9,11-15,17,27H,10,16H2,1-5H3.

What are the key properties of 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one?

6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one has a molecular weight of 647.58 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 74316684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).