methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate

C35H33F3N4O5 — CID 118600367

IUPACmethyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)nc1
InChIInChI=1S/C35H33F3N4O5/c1-20-14-24(16-25(15-20)35(36,37)38)32-21(2)42(34(44)47-32)19-29-26(8-11-31(40-29)41-12-5-13-41)27-17-22(7-10-30(27)45-3)28-9-6-23(18-39-28)33(43)46-4/h6-11,14-18,21,32H,5,12-13,19H2,1-4H3/t21-,32-/m0/s1
InChIKeyYHPPMJYXTCSJSI-MNAQKMTRSA-N
MW646.67 g/mol
LogP7.23
Rot. Bonds8

About methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate

methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate (PubChem CID 118600367) has the molecular formula C35H33F3N4O5 and a molecular weight of 646.67 g/mol. Its IUPAC name is methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate
PubChem CID118600367
Molecular FormulaC35H33F3N4O5
Molecular Weight646.67 g/mol
Exact Mass646.24
IUPAC Namemethyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)nc1
InChIInChI=1S/C35H33F3N4O5/c1-20-14-24(16-25(15-20)35(36,37)38)32-21(2)42(34(44)47-32)19-29-26(8-11-31(40-29)41-12-5-13-41)27-17-22(7-10-30(27)45-3)28-9-6-23(18-39-28)33(43)46-4/h6-11,14-18,21,32H,5,12-13,19H2,1-4H3/t21-,32-/m0/s1
InChIKeyYHPPMJYXTCSJSI-MNAQKMTRSA-N
XLogP7.23
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate (CID 118600367) is methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)nc1.
What is the InChIKey of methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate?
The InChIKey is YHPPMJYXTCSJSI-MNAQKMTRSA-N. The full InChI is InChI=1S/C35H33F3N4O5/c1-20-14-24(16-25(15-20)35(36,37)38)32-21(2)42(34(44)47-32)19-29-26(8-11-31(40-29)41-12-5-13-41)27-17-22(7-10-30(27)45-3)28-9-6-23(18-39-28)33(43)46-4/h6-11,14-18,21,32H,5,12-13,19H2,1-4H3/t21-,32-/m0/s1.
What are the key properties of methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate?
methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate has a molecular weight of 646.67 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate is sourced from PubChem (CID 118600367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).