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

C37H33F3N4O5 — CID 118600541

IUPAC4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cc(C)cn2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H33F3N4O5/c1-20-12-26(15-27(13-20)37(38,39)40)34-23(4)43(36(47)49-34)19-31-29(9-11-33(42-31)44-18-21(2)17-41-44)30-16-24(7-10-32(30)48-5)28-8-6-25(35(45)46)14-22(28)3/h6-18,23,34H,19H2,1-5H3,(H,45,46)/t23-,34-/m0/s1
InChIKeyTXNNTYMIWHBPOC-HUBRWUETSA-N
MW670.69 g/mol
LogP8.33
Rot. Bonds8

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

4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid (PubChem CID 118600541) has the molecular formula C37H33F3N4O5 and a molecular weight of 670.69 g/mol. Its IUPAC name is 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid
PubChem CID118600541
Molecular FormulaC37H33F3N4O5
Molecular Weight670.69 g/mol
Exact Mass670.24
IUPAC Name4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cc(C)cn2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H33F3N4O5/c1-20-12-26(15-27(13-20)37(38,39)40)34-23(4)43(36(47)49-34)19-31-29(9-11-33(42-31)44-18-21(2)17-41-44)30-16-24(7-10-32(30)48-5)28-8-6-25(35(45)46)14-22(28)3/h6-18,23,34H,19H2,1-5H3,(H,45,46)/t23-,34-/m0/s1
InChIKeyTXNNTYMIWHBPOC-HUBRWUETSA-N
XLogP8.33
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10550102, Example 3a
CID 118628067
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525740
4-[3-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525832
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525835
3'-[2-{(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl}-6-(dimethylamino)-5-(propan-2-yl)pyridin-3-yl]-4'-methoxy-2-methylbiphenyl-4-carboxylic acid
CID 71526640
CID 88581327
CID 88581327
US10550102, Example 5-8
CID 130199886
US10550102, Example 5-2
CID 130199916
4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164608799
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164610249
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164610465
4-[3-[4-[[(4S,5R)-5-[3-chloro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 164611859

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid (CID 118600541) is 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cc(C)cn2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
The InChIKey is TXNNTYMIWHBPOC-HUBRWUETSA-N. The full InChI is InChI=1S/C37H33F3N4O5/c1-20-12-26(15-27(13-20)37(38,39)40)34-23(4)43(36(47)49-34)19-31-29(9-11-33(42-31)44-18-21(2)17-41-44)30-16-24(7-10-32(30)48-5)28-8-6-25(35(45)46)14-22(28)3/h6-18,23,34H,19H2,1-5H3,(H,45,46)/t23-,34-/m0/s1.
What are the key properties of 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid?
4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid has a molecular weight of 670.69 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 118600541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).