4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C36H28F9NO5 — CID 24737689

IUPAC4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C36H28F9NO5/c1-18-10-21(32(47)48)4-7-27(18)20-5-9-30(50-3)29(15-20)28-8-6-24(34(37,38)39)14-23(28)17-46-19(2)11-31(51-33(46)49)22-12-25(35(40,41)42)16-26(13-22)36(43,44)45/h4-10,12-16,19,31H,11,17H2,1-3H3,(H,47,48)/t19-,31-/m0/s1
InChIKeyMDKJSHGREFKWCM-RQZFFVEVSA-N
MW725.60 g/mol
LogP10.56
Rot. Bonds7

About 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 24737689) has the molecular formula C36H28F9NO5 and a molecular weight of 725.60 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID24737689
Molecular FormulaC36H28F9NO5
Molecular Weight725.60 g/mol
Exact Mass725.18
IUPAC Name4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C36H28F9NO5/c1-18-10-21(32(47)48)4-7-27(18)20-5-9-30(50-3)29(15-20)28-8-6-24(34(37,38)39)14-23(28)17-46-19(2)11-31(51-33(46)49)22-12-25(35(40,41)42)16-26(13-22)36(43,44)45/h4-10,12-16,19,31H,11,17H2,1-3H3,(H,47,48)/t19-,31-/m0/s1
InChIKeyMDKJSHGREFKWCM-RQZFFVEVSA-N
XLogP10.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.60
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 24737689) is 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C.
What is the InChIKey of 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is MDKJSHGREFKWCM-RQZFFVEVSA-N. The full InChI is InChI=1S/C36H28F9NO5/c1-18-10-21(32(47)48)4-7-27(18)20-5-9-30(50-3)29(15-20)28-8-6-24(34(37,38)39)14-23(28)17-46-19(2)11-31(51-33(46)49)22-12-25(35(40,41)42)16-26(13-22)36(43,44)45/h4-10,12-16,19,31H,11,17H2,1-3H3,(H,47,48)/t19-,31-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 725.60 g/mol, XLogP of 10.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 24737689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).