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

C35H30F6N4O5 — CID 56971144

IUPACmethyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)nc1
InChIInChI=1S/C35H30F6N4O5/c1-19-31(22-13-23(34(36,37)38)16-24(14-22)35(39,40)41)50-33(47)45(19)18-28-25(7-10-30(43-28)44-11-4-12-44)26-15-20(6-9-29(26)48-2)27-8-5-21(17-42-27)32(46)49-3/h5-10,13-17,19,31H,4,11-12,18H2,1-3H3/t19-,31-/m0/s1
InChIKeyJWSCVPLYBPTZCQ-RQZFFVEVSA-N
MW700.64 g/mol
LogP7.94
Rot. Bonds8

About methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate (PubChem CID 56971144) has the molecular formula C35H30F6N4O5 and a molecular weight of 700.64 g/mol. Its IUPAC name is methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate
PubChem CID56971144
Molecular FormulaC35H30F6N4O5
Molecular Weight700.64 g/mol
Exact Mass700.21
IUPAC Namemethyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)nc1
InChIInChI=1S/C35H30F6N4O5/c1-19-31(22-13-23(34(36,37)38)16-24(14-22)35(39,40)41)50-33(47)45(19)18-28-25(7-10-30(43-28)44-11-4-12-44)26-15-20(6-9-29(26)48-2)27-8-5-21(17-42-27)32(46)49-3/h5-10,13-17,19,31H,4,11-12,18H2,1-3H3/t19-,31-/m0/s1
InChIKeyJWSCVPLYBPTZCQ-RQZFFVEVSA-N
XLogP7.94
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate (CID 56971144) is methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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(F)(F)F)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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate?
The InChIKey is JWSCVPLYBPTZCQ-RQZFFVEVSA-N. The full InChI is InChI=1S/C35H30F6N4O5/c1-19-31(22-13-23(34(36,37)38)16-24(14-22)35(39,40)41)50-33(47)45(19)18-28-25(7-10-30(43-28)44-11-4-12-44)26-15-20(6-9-29(26)48-2)27-8-5-21(17-42-27)32(46)49-3/h5-10,13-17,19,31H,4,11-12,18H2,1-3H3/t19-,31-/m0/s1.
What are the key properties of methyl 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate has a molecular weight of 700.64 g/mol, XLogP of 7.94, 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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylate is sourced from PubChem (CID 56971144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).