methyl 3-[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]-3-methylbutanoate

C34H35F6N3O5 — CID 56968508

IUPACmethyl 3-[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]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H35F6N3O5/c1-19-30(20-13-22(33(35,36)37)15-23(14-20)34(38,39)40)48-31(45)43(19)18-26-24(8-10-28(41-26)42-11-6-12-42)25-16-21(7-9-27(25)46-4)32(2,3)17-29(44)47-5/h7-10,13-16,19,30H,6,11-12,17-18H2,1-5H3/t19-,30-/m0/s1
InChIKeyJNXDFIVUJXVYPW-ADSBAMQRSA-N
MW679.66 g/mol
LogP7.93
Rot. Bonds9

About methyl 3-[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]-3-methylbutanoate

methyl 3-[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]-3-methylbutanoate (PubChem CID 56968508) has the molecular formula C34H35F6N3O5 and a molecular weight of 679.66 g/mol. Its IUPAC name is methyl 3-[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]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[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]-3-methylbutanoate
PubChem CID56968508
Molecular FormulaC34H35F6N3O5
Molecular Weight679.66 g/mol
Exact Mass679.25
IUPAC Namemethyl 3-[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]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H35F6N3O5/c1-19-30(20-13-22(33(35,36)37)15-23(14-20)34(38,39)40)48-31(45)43(19)18-26-24(8-10-28(41-26)42-11-6-12-42)25-16-21(7-9-27(25)46-4)32(2,3)17-29(44)47-5/h7-10,13-16,19,30H,6,11-12,17-18H2,1-5H3/t19-,30-/m0/s1
InChIKeyJNXDFIVUJXVYPW-ADSBAMQRSA-N
XLogP7.93
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.66
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[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]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[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]-3-methylbutanoate?
The IUPAC name of methyl 3-[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]-3-methylbutanoate (CID 56968508) is methyl 3-[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]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[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]-3-methylbutanoate?
The canonical SMILES for methyl 3-[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]-3-methylbutanoate is COC(=O)CC(C)(C)c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of methyl 3-[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]-3-methylbutanoate?
The InChIKey is JNXDFIVUJXVYPW-ADSBAMQRSA-N. The full InChI is InChI=1S/C34H35F6N3O5/c1-19-30(20-13-22(33(35,36)37)15-23(14-20)34(38,39)40)48-31(45)43(19)18-26-24(8-10-28(41-26)42-11-6-12-42)25-16-21(7-9-27(25)46-4)32(2,3)17-29(44)47-5/h7-10,13-16,19,30H,6,11-12,17-18H2,1-5H3/t19-,30-/m0/s1.
What are the key properties of methyl 3-[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]-3-methylbutanoate?
methyl 3-[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]-3-methylbutanoate has a molecular weight of 679.66 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[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]-3-methylbutanoate is sourced from PubChem (CID 56968508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).