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

C34H30F6N4O5 — CID 164614566

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H30F6N4O5/c1-17-10-20(30(45)46)6-8-24(17)19-7-9-28(48-5)25(13-19)26-15-41-31(43(3)4)42-27(26)16-44-18(2)29(49-32(44)47)21-11-22(33(35,36)37)14-23(12-21)34(38,39)40/h6-15,18,29H,16H2,1-5H3,(H,45,46)/t18-,29-/m0/s1
InChIKeyOOGXISNKDVPZJL-YRVHBCJASA-N
MW688.63 g/mol
LogP8.01
Rot. Bonds8

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

4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164614566) has the molecular formula C34H30F6N4O5 and a molecular weight of 688.63 g/mol. Its IUPAC name is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164614566
Molecular FormulaC34H30F6N4O5
Molecular Weight688.63 g/mol
Exact Mass688.21
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H30F6N4O5/c1-17-10-20(30(45)46)6-8-24(17)19-7-9-28(48-5)25(13-19)26-15-41-31(43(3)4)42-27(26)16-44-18(2)29(49-32(44)47)21-11-22(33(35,36)37)14-23(12-21)34(38,39)40/h6-15,18,29H,16H2,1-5H3,(H,45,46)/t18-,29-/m0/s1
InChIKeyOOGXISNKDVPZJL-YRVHBCJASA-N
XLogP8.01
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)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-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164614566) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)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](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is OOGXISNKDVPZJL-YRVHBCJASA-N. The full InChI is InChI=1S/C34H30F6N4O5/c1-17-10-20(30(45)46)6-8-24(17)19-7-9-28(48-5)25(13-19)26-15-41-31(43(3)4)42-27(26)16-44-18(2)29(49-32(44)47)21-11-22(33(35,36)37)14-23(12-21)34(38,39)40/h6-15,18,29H,16H2,1-5H3,(H,45,46)/t18-,29-/m0/s1.
What are the key properties of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 688.63 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164614566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).