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

C37H30F6N4O5 — CID 88581541

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cc(C)cn2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H30F6N4O5/c1-19-16-44-47(17-19)32-10-8-28(29-14-22(6-9-31(29)51-4)27-7-5-23(34(48)49)11-20(27)2)30(45-32)18-46-21(3)33(52-35(46)50)24-12-25(36(38,39)40)15-26(13-24)37(41,42)43/h5-17,21,33H,18H2,1-4H3,(H,48,49)/t21-,33-/m0/s1
InChIKeyAETUZHDJPYGFFG-VTLMBFNKSA-N
MW724.66 g/mol
LogP9.04
Rot. Bonds8

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

4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 88581541) has the molecular formula C37H30F6N4O5 and a molecular weight of 724.66 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID88581541
Molecular FormulaC37H30F6N4O5
Molecular Weight724.66 g/mol
Exact Mass724.21
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cc(C)cn2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H30F6N4O5/c1-19-16-44-47(17-19)32-10-8-28(29-14-22(6-9-31(29)51-4)27-7-5-23(34(48)49)11-20(27)2)30(45-32)18-46-21(3)33(52-35(46)50)24-12-25(36(38,39)40)15-26(13-24)37(41,42)43/h5-17,21,33H,18H2,1-4H3,(H,48,49)/t21-,33-/m0/s1
InChIKeyAETUZHDJPYGFFG-VTLMBFNKSA-N
XLogP9.04
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.66
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 88581541) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cc(C)cn2)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-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is AETUZHDJPYGFFG-VTLMBFNKSA-N. The full InChI is InChI=1S/C37H30F6N4O5/c1-19-16-44-47(17-19)32-10-8-28(29-14-22(6-9-31(29)51-4)27-7-5-23(34(48)49)11-20(27)2)30(45-32)18-46-21(3)33(52-35(46)50)24-12-25(36(38,39)40)15-26(13-24)37(41,42)43/h5-17,21,33H,18H2,1-4H3,(H,48,49)/t21-,33-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 724.66 g/mol, XLogP of 9.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(4-methylpyrazol-1-yl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 88581541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).