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

C33H26F5NO5 — CID 24737686

IUPAC4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1CC[C@@H](c2ccc(F)c(F)c2)OC1=O
InChIInChI=1S/C33H26F5NO5/c1-18-13-21(31(40)41)3-7-24(18)19-5-10-30(43-2)26(15-19)25-8-6-23(33(36,37)38)14-22(25)17-39-12-11-29(44-32(39)42)20-4-9-27(34)28(35)16-20/h3-10,13-16,29H,11-12,17H2,1-2H3,(H,40,41)/t29-/m0/s1
InChIKeyKLNHBUPYNKUISX-LJAQVGFWSA-N
MW611.56 g/mol
LogP8.42
Rot. Bonds7

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

4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 24737686) has the molecular formula C33H26F5NO5 and a molecular weight of 611.56 g/mol. Its IUPAC name is 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID24737686
Molecular FormulaC33H26F5NO5
Molecular Weight611.56 g/mol
Exact Mass611.17
IUPAC Name4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1CC[C@@H](c2ccc(F)c(F)c2)OC1=O
InChIInChI=1S/C33H26F5NO5/c1-18-13-21(31(40)41)3-7-24(18)19-5-10-30(43-2)26(15-19)25-8-6-23(33(36,37)38)14-22(25)17-39-12-11-29(44-32(39)42)20-4-9-27(34)28(35)16-20/h3-10,13-16,29H,11-12,17H2,1-2H3,(H,40,41)/t29-/m0/s1
InChIKeyKLNHBUPYNKUISX-LJAQVGFWSA-N
XLogP8.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 24737686) is 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1CC[C@@H](c2ccc(F)c(F)c2)OC1=O.
What is the InChIKey of 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is KLNHBUPYNKUISX-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H26F5NO5/c1-18-13-21(31(40)41)3-7-24(18)19-5-10-30(43-2)26(15-19)25-8-6-23(33(36,37)38)14-22(25)17-39-12-11-29(44-32(39)42)20-4-9-27(34)28(35)16-20/h3-10,13-16,29H,11-12,17H2,1-2H3,(H,40,41)/t29-/m0/s1.
What are the key properties of 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 611.56 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(6S)-6-(3,4-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 24737686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).