4-[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-methoxythiophene-2-carboxylic acid

C34H29F6N3O6S — CID 88581436

IUPAC4-[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-methoxythiophene-2-carboxylic acid
SMILESCOc1ccc(-c2csc(C(=O)O)c2OC)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H29F6N3O6S/c1-17-28(19-11-20(33(35,36)37)14-21(12-19)34(38,39)40)49-32(46)43(17)15-25-22(6-8-27(41-25)42-9-4-10-42)23-13-18(5-7-26(23)47-2)24-16-50-30(31(44)45)29(24)48-3/h5-8,11-14,16-17,28H,4,9-10,15H2,1-3H3,(H,44,45)/t17-,28-/m0/s1
InChIKeyVSWCFKXATQIRMF-HPGBDJQBSA-N
MW721.68 g/mol
LogP8.52
Rot. Bonds9

About 4-[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-methoxythiophene-2-carboxylic acid

4-[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-methoxythiophene-2-carboxylic acid (PubChem CID 88581436) has the molecular formula C34H29F6N3O6S and a molecular weight of 721.68 g/mol. Its IUPAC name is 4-[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-methoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[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-methoxythiophene-2-carboxylic acid
PubChem CID88581436
Molecular FormulaC34H29F6N3O6S
Molecular Weight721.68 g/mol
Exact Mass721.17
IUPAC Name4-[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-methoxythiophene-2-carboxylic acid
SMILESCOc1ccc(-c2csc(C(=O)O)c2OC)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H29F6N3O6S/c1-17-28(19-11-20(33(35,36)37)14-21(12-19)34(38,39)40)49-32(46)43(17)15-25-22(6-8-27(41-25)42-9-4-10-42)23-13-18(5-7-26(23)47-2)24-16-50-30(31(44)45)29(24)48-3/h5-8,11-14,16-17,28H,4,9-10,15H2,1-3H3,(H,44,45)/t17-,28-/m0/s1
InChIKeyVSWCFKXATQIRMF-HPGBDJQBSA-N
XLogP8.52
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.68
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[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-methoxythiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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-methoxythiophene-2-carboxylic acid?
The IUPAC name of 4-[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-methoxythiophene-2-carboxylic acid (CID 88581436) is 4-[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-methoxythiophene-2-carboxylic acid.
What is the SMILES notation for 4-[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-methoxythiophene-2-carboxylic acid?
The canonical SMILES for 4-[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-methoxythiophene-2-carboxylic acid is COc1ccc(-c2csc(C(=O)O)c2OC)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[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-methoxythiophene-2-carboxylic acid?
The InChIKey is VSWCFKXATQIRMF-HPGBDJQBSA-N. The full InChI is InChI=1S/C34H29F6N3O6S/c1-17-28(19-11-20(33(35,36)37)14-21(12-19)34(38,39)40)49-32(46)43(17)15-25-22(6-8-27(41-25)42-9-4-10-42)23-13-18(5-7-26(23)47-2)24-16-50-30(31(44)45)29(24)48-3/h5-8,11-14,16-17,28H,4,9-10,15H2,1-3H3,(H,44,45)/t17-,28-/m0/s1.
What are the key properties of 4-[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-methoxythiophene-2-carboxylic acid?
4-[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-methoxythiophene-2-carboxylic acid has a molecular weight of 721.68 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-methoxythiophene-2-carboxylic acid is sourced from PubChem (CID 88581436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).