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

C36H32F6N2O5 — CID 24969009

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C36H32F6N2O5/c1-5-6-26-9-11-28(29-16-21(8-12-31(29)48-4)27-10-7-22(33(45)46)13-19(27)2)30(43-26)18-44-20(3)32(49-34(44)47)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h7-17,20,32H,5-6,18H2,1-4H3,(H,45,46)/t20-,32-/m0/s1
InChIKeyMVBYQEYZZYOLOL-WEZXKFLESA-N
MW686.65 g/mol
LogP9.50
Rot. Bonds9

About 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propyl-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-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 24969009) has the molecular formula C36H32F6N2O5 and a molecular weight of 686.65 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-propyl-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-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID24969009
Molecular FormulaC36H32F6N2O5
Molecular Weight686.65 g/mol
Exact Mass686.22
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C36H32F6N2O5/c1-5-6-26-9-11-28(29-16-21(8-12-31(29)48-4)27-10-7-22(33(45)46)13-19(27)2)30(43-26)18-44-20(3)32(49-34(44)47)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h7-17,20,32H,5-6,18H2,1-4H3,(H,45,46)/t20-,32-/m0/s1
InChIKeyMVBYQEYZZYOLOL-WEZXKFLESA-N
XLogP9.50
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.65
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propyl-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-propyl-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-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 24969009) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propyl-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-propyl-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-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is CCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.
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-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is MVBYQEYZZYOLOL-WEZXKFLESA-N. The full InChI is InChI=1S/C36H32F6N2O5/c1-5-6-26-9-11-28(29-16-21(8-12-31(29)48-4)27-10-7-22(33(45)46)13-19(27)2)30(43-26)18-44-20(3)32(49-34(44)47)23-14-24(35(37,38)39)17-25(15-23)36(40,41)42/h7-17,20,32H,5-6,18H2,1-4H3,(H,45,46)/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-propyl-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-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 686.65 g/mol, XLogP of 9.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 24969009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).