4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C34H26F9N3O6 — CID 164624509

IUPAC4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(F)(F)F)c(OC)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H26F9N3O6/c1-15-7-17(30(47)48)5-6-22(15)19-10-24(28(50-3)44-13-19)23-12-25(34(41,42)43)29(51-4)45-26(23)14-46-16(2)27(52-31(46)49)18-8-20(32(35,36)37)11-21(9-18)33(38,39)40/h5-13,16,27H,14H2,1-4H3,(H,47,48)/t16-,27-/m0/s1
InChIKeyPXMDZCZXKXEQPO-OQRWROFFSA-N
MW743.58 g/mol
LogP8.97
Rot. Bonds8

About 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 164624509) has the molecular formula C34H26F9N3O6 and a molecular weight of 743.58 g/mol. Its IUPAC name is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID164624509
Molecular FormulaC34H26F9N3O6
Molecular Weight743.58 g/mol
Exact Mass743.17
IUPAC Name4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(F)(F)F)c(OC)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H26F9N3O6/c1-15-7-17(30(47)48)5-6-22(15)19-10-24(28(50-3)44-13-19)23-12-25(34(41,42)43)29(51-4)45-26(23)14-46-16(2)27(52-31(46)49)18-8-20(32(35,36)37)11-21(9-18)33(38,39)40/h5-13,16,27H,14H2,1-4H3,(H,47,48)/t16-,27-/m0/s1
InChIKeyPXMDZCZXKXEQPO-OQRWROFFSA-N
XLogP8.97
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.58
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 164624509) is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1cc(C(F)(F)F)c(OC)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-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is PXMDZCZXKXEQPO-OQRWROFFSA-N. The full InChI is InChI=1S/C34H26F9N3O6/c1-15-7-17(30(47)48)5-6-22(15)19-10-24(28(50-3)44-13-19)23-12-25(34(41,42)43)29(51-4)45-26(23)14-46-16(2)27(52-31(46)49)18-8-20(32(35,36)37)11-21(9-18)33(38,39)40/h5-13,16,27H,14H2,1-4H3,(H,47,48)/t16-,27-/m0/s1.
What are the key properties of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 743.58 g/mol, XLogP of 8.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 164624509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).