methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate

C34H28F5NO5 — CID 24740083

IUPACmethyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3CC[C@@H](c4ccc(F)c(F)c4)OC3=O)c2)c(C)c1
InChIInChI=1S/C34H28F5NO5/c1-19-14-22(32(41)44-3)4-8-25(19)20-6-11-31(43-2)27(16-20)26-9-7-24(34(37,38)39)15-23(26)18-40-13-12-30(45-33(40)42)21-5-10-28(35)29(36)17-21/h4-11,14-17,30H,12-13,18H2,1-3H3/t30-/m0/s1
InChIKeyMVPJHFGRAROTEH-PMERELPUSA-N
MW625.59 g/mol
LogP8.50
Rot. Bonds7

About methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate

methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate (PubChem CID 24740083) has the molecular formula C34H28F5NO5 and a molecular weight of 625.59 g/mol. Its IUPAC name is methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate
PubChem CID24740083
Molecular FormulaC34H28F5NO5
Molecular Weight625.59 g/mol
Exact Mass625.19
IUPAC Namemethyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3CC[C@@H](c4ccc(F)c(F)c4)OC3=O)c2)c(C)c1
InChIInChI=1S/C34H28F5NO5/c1-19-14-22(32(41)44-3)4-8-25(19)20-6-11-31(43-2)27(16-20)26-9-7-24(34(37,38)39)15-23(26)18-40-13-12-30(45-33(40)42)21-5-10-28(35)29(36)17-21/h4-11,14-17,30H,12-13,18H2,1-3H3/t30-/m0/s1
InChIKeyMVPJHFGRAROTEH-PMERELPUSA-N
XLogP8.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate (CID 24740083) is methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3CC[C@@H](c4ccc(F)c(F)c4)OC3=O)c2)c(C)c1.
What is the InChIKey of methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?
The InChIKey is MVPJHFGRAROTEH-PMERELPUSA-N. The full InChI is InChI=1S/C34H28F5NO5/c1-19-14-22(32(41)44-3)4-8-25(19)20-6-11-31(43-2)27(16-20)26-9-7-24(34(37,38)39)15-23(26)18-40-13-12-30(45-33(40)42)21-5-10-28(35)29(36)17-21/h4-11,14-17,30H,12-13,18H2,1-3H3/t30-/m0/s1.
What are the key properties of methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate?
methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate has a molecular weight of 625.59 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoate is sourced from PubChem (CID 24740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).