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

C36H30F9NO5 — CID 143505733

IUPAC4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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](C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C[C@@H]1C
InChIInChI=1S/C36H30F9NO5/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/h4-10,12,14-16,19,22,31H,11,13,17H2,1-3H3,(H,47,48)/t19-,22?,31-/m0/s1
InChIKeyAEHSEWDPLYNVNJ-NPHHGCHESA-N
MW727.62 g/mol
LogP10.15
Rot. Bonds7

About 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 143505733) has the molecular formula C36H30F9NO5 and a molecular weight of 727.62 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID143505733
Molecular FormulaC36H30F9NO5
Molecular Weight727.62 g/mol
Exact Mass727.20
IUPAC Name4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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](C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C[C@@H]1C
InChIInChI=1S/C36H30F9NO5/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/h4-10,12,14-16,19,22,31H,11,13,17H2,1-3H3,(H,47,48)/t19-,22?,31-/m0/s1
InChIKeyAEHSEWDPLYNVNJ-NPHHGCHESA-N
XLogP10.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.62
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 143505733) is 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-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](C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)C[C@@H]1C.
What is the InChIKey of 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is AEHSEWDPLYNVNJ-NPHHGCHESA-N. The full InChI is InChI=1S/C36H30F9NO5/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/h4-10,12,14-16,19,22,31H,11,13,17H2,1-3H3,(H,47,48)/t19-,22?,31-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,6S)-6-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-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)cyclohexa-2,4-dien-1-yl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 727.62 g/mol, XLogP of 10.15, 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)cyclohexa-2,4-dien-1-yl]-4-methyl-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 143505733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).