4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C33H31F3N4O5 — CID 164621553

IUPAC4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H31F3N4O5/c1-18-13-22(30(41)42)9-11-24(18)20-10-12-28(44-5)25(15-20)26-16-37-31(39(3)4)38-27(26)17-40-19(2)29(45-32(40)43)21-7-6-8-23(14-21)33(34,35)36/h6-16,19,29H,17H2,1-5H3,(H,41,42)/t19-,29-/m0/s1
InChIKeyXUQRWWGOYHSAHA-SLQAJWMNSA-N
MW620.63 g/mol
LogP6.99
Rot. Bonds8

About 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164621553) has the molecular formula C33H31F3N4O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164621553
Molecular FormulaC33H31F3N4O5
Molecular Weight620.63 g/mol
Exact Mass620.22
IUPAC Name4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H31F3N4O5/c1-18-13-22(30(41)42)9-11-24(18)20-10-12-28(44-5)25(15-20)26-16-37-31(39(3)4)38-27(26)17-40-19(2)29(45-32(40)43)21-7-6-8-23(14-21)33(34,35)36/h6-16,19,29H,17H2,1-5H3,(H,41,42)/t19-,29-/m0/s1
InChIKeyXUQRWWGOYHSAHA-SLQAJWMNSA-N
XLogP6.99
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164621553) is 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is XUQRWWGOYHSAHA-SLQAJWMNSA-N. The full InChI is InChI=1S/C33H31F3N4O5/c1-18-13-22(30(41)42)9-11-24(18)20-10-12-28(44-5)25(15-20)26-16-37-31(39(3)4)38-27(26)17-40-19(2)29(45-32(40)43)21-7-6-8-23(14-21)33(34,35)36/h6-16,19,29H,17H2,1-5H3,(H,41,42)/t19-,29-/m0/s1.
What are the key properties of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 620.63 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164621553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).