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

C34H31F3N2O5 — CID 25010058

IUPACmethyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4ccnc(C)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C34H31F3N2O5/c1-19-14-24(32(40)43-5)6-9-27(19)22-7-11-30(42-4)29(17-22)28-10-8-26(34(35,36)37)16-25(28)18-39-21(3)31(44-33(39)41)23-12-13-38-20(2)15-23/h6-17,21,31H,18H2,1-5H3/t21-,31-/m0/s1
InChIKeyCAOGBFSGDMLVHM-BGOLNKOXSA-N
MW604.63 g/mol
LogP7.93
Rot. Bonds7

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

methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate (PubChem CID 25010058) has the molecular formula C34H31F3N2O5 and a molecular weight of 604.63 g/mol. Its IUPAC name is methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
PubChem CID25010058
Molecular FormulaC34H31F3N2O5
Molecular Weight604.63 g/mol
Exact Mass604.22
IUPAC Namemethyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4ccnc(C)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C34H31F3N2O5/c1-19-14-24(32(40)43-5)6-9-27(19)22-7-11-30(42-4)29(17-22)28-10-8-26(34(35,36)37)16-25(28)18-39-21(3)31(44-33(39)41)23-12-13-38-20(2)15-23/h6-17,21,31H,18H2,1-5H3/t21-,31-/m0/s1
InChIKeyCAOGBFSGDMLVHM-BGOLNKOXSA-N
XLogP7.93
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate (CID 25010058) is methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4ccnc(C)c4)[C@@H]3C)c2)c(C)c1.
What is the InChIKey of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The InChIKey is CAOGBFSGDMLVHM-BGOLNKOXSA-N. The full InChI is InChI=1S/C34H31F3N2O5/c1-19-14-24(32(40)43-5)6-9-27(19)22-7-11-30(42-4)29(17-22)28-10-8-26(34(35,36)37)16-25(28)18-39-21(3)31(44-33(39)41)23-12-13-38-20(2)15-23/h6-17,21,31H,18H2,1-5H3/t21-,31-/m0/s1.
What are the key properties of methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate has a molecular weight of 604.63 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-5-(2-methyl-4-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate is sourced from PubChem (CID 25010058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).