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

C36H28F6N4O5 — CID 56971594

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cccn2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H28F6N4O5/c1-19-13-22(33(47)48)5-7-26(19)21-6-9-30(50-3)28(16-21)27-8-10-31(46-12-4-11-43-46)44-29(27)18-45-20(2)32(51-34(45)49)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h4-17,20,32H,18H2,1-3H3,(H,47,48)/t20-,32-/m0/s1
InChIKeyDPZLCXADRBBENE-WEZXKFLESA-N
MW710.63 g/mol
LogP8.74
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-pyrazol-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-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 56971594) has the molecular formula C36H28F6N4O5 and a molecular weight of 710.63 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-pyrazol-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-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID56971594
Molecular FormulaC36H28F6N4O5
Molecular Weight710.63 g/mol
Exact Mass710.20
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cccn2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C36H28F6N4O5/c1-19-13-22(33(47)48)5-7-26(19)21-6-9-30(50-3)28(16-21)27-8-10-31(46-12-4-11-43-46)44-29(27)18-45-20(2)32(51-34(45)49)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h4-17,20,32H,18H2,1-3H3,(H,47,48)/t20-,32-/m0/s1
InChIKeyDPZLCXADRBBENE-WEZXKFLESA-N
XLogP8.74
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.63
LogP ≤ 58.74
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-pyrazol-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-pyrazol-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-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 56971594) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-pyrazol-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-pyrazol-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-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(-n2cccn2)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-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is DPZLCXADRBBENE-WEZXKFLESA-N. The full InChI is InChI=1S/C36H28F6N4O5/c1-19-13-22(33(47)48)5-7-26(19)21-6-9-30(50-3)28(16-21)27-8-10-31(46-12-4-11-43-46)44-29(27)18-45-20(2)32(51-34(45)49)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h4-17,20,32H,18H2,1-3H3,(H,47,48)/t20-,32-/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-pyrazol-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-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 710.63 g/mol, XLogP of 8.74, 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-pyrazol-1-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 56971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).