5-[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]-3,4-dimethylthiophene-2-carboxylic acid

C35H31F6N3O5S — CID 56968737

IUPAC5-[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]-3,4-dimethylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(C)c2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H31F6N3O5S/c1-17-18(2)31(32(45)46)50-30(17)20-6-8-27(48-4)25(14-20)24-7-9-28(43-10-5-11-43)42-26(24)16-44-19(3)29(49-33(44)47)21-12-22(34(36,37)38)15-23(13-21)35(39,40)41/h6-9,12-15,19,29H,5,10-11,16H2,1-4H3,(H,45,46)/t19-,29-/m0/s1
InChIKeyFNWFGSDEBLGPSA-SLQAJWMNSA-N
MW719.70 g/mol
LogP9.13
Rot. Bonds8

About 5-[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]-3,4-dimethylthiophene-2-carboxylic acid

5-[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]-3,4-dimethylthiophene-2-carboxylic acid (PubChem CID 56968737) has the molecular formula C35H31F6N3O5S and a molecular weight of 719.70 g/mol. Its IUPAC name is 5-[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]-3,4-dimethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[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]-3,4-dimethylthiophene-2-carboxylic acid
PubChem CID56968737
Molecular FormulaC35H31F6N3O5S
Molecular Weight719.70 g/mol
Exact Mass719.19
IUPAC Name5-[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]-3,4-dimethylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(C)c2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H31F6N3O5S/c1-17-18(2)31(32(45)46)50-30(17)20-6-8-27(48-4)25(14-20)24-7-9-28(43-10-5-11-43)42-26(24)16-44-19(3)29(49-33(44)47)21-12-22(34(36,37)38)15-23(13-21)35(39,40)41/h6-9,12-15,19,29H,5,10-11,16H2,1-4H3,(H,45,46)/t19-,29-/m0/s1
InChIKeyFNWFGSDEBLGPSA-SLQAJWMNSA-N
XLogP9.13
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.70
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[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]-3,4-dimethylthiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-3,4-dimethylthiophene-2-carboxylic acid?
The IUPAC name of 5-[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]-3,4-dimethylthiophene-2-carboxylic acid (CID 56968737) is 5-[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]-3,4-dimethylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[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]-3,4-dimethylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[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]-3,4-dimethylthiophene-2-carboxylic acid is COc1ccc(-c2sc(C(=O)O)c(C)c2C)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 5-[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]-3,4-dimethylthiophene-2-carboxylic acid?
The InChIKey is FNWFGSDEBLGPSA-SLQAJWMNSA-N. The full InChI is InChI=1S/C35H31F6N3O5S/c1-17-18(2)31(32(45)46)50-30(17)20-6-8-27(48-4)25(14-20)24-7-9-28(43-10-5-11-43)42-26(24)16-44-19(3)29(49-33(44)47)21-12-22(34(36,37)38)15-23(13-21)35(39,40)41/h6-9,12-15,19,29H,5,10-11,16H2,1-4H3,(H,45,46)/t19-,29-/m0/s1.
What are the key properties of 5-[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]-3,4-dimethylthiophene-2-carboxylic acid?
5-[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]-3,4-dimethylthiophene-2-carboxylic acid has a molecular weight of 719.70 g/mol, XLogP of 9.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-3,4-dimethylthiophene-2-carboxylic acid is sourced from PubChem (CID 56968737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).