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]-5-methylthiophene-2-carboxylic acid

C34H29F6N3O5S — CID 118601058

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]-5-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)sc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H29F6N3O5S/c1-17-30(20-11-21(33(35,36)37)14-22(12-20)34(38,39)40)48-32(46)43(17)16-26-23(6-8-29(41-26)42-9-4-10-42)25-13-19(5-7-27(25)47-3)24-15-28(31(44)45)49-18(24)2/h5-8,11-15,17,30H,4,9-10,16H2,1-3H3,(H,44,45)/t17-,30-/m0/s1
InChIKeyOCQKYDZAMQLHJB-ZOKDDAQRSA-N
MW705.68 g/mol
LogP8.82
Rot. Bonds8

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]-5-methylthiophene-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]-5-methylthiophene-2-carboxylic acid (PubChem CID 118601058) has the molecular formula C34H29F6N3O5S and a molecular weight of 705.68 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]-5-methylthiophene-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]-5-methylthiophene-2-carboxylic acid
PubChem CID118601058
Molecular FormulaC34H29F6N3O5S
Molecular Weight705.68 g/mol
Exact Mass705.17
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]-5-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)sc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H29F6N3O5S/c1-17-30(20-11-21(33(35,36)37)14-22(12-20)34(38,39)40)48-32(46)43(17)16-26-23(6-8-29(41-26)42-9-4-10-42)25-13-19(5-7-27(25)47-3)24-15-28(31(44)45)49-18(24)2/h5-8,11-15,17,30H,4,9-10,16H2,1-3H3,(H,44,45)/t17-,30-/m0/s1
InChIKeyOCQKYDZAMQLHJB-ZOKDDAQRSA-N
XLogP8.82
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.68
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-5-methylthiophene-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]-5-methylthiophene-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]-5-methylthiophene-2-carboxylic acid (CID 118601058) 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]-5-methylthiophene-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]-5-methylthiophene-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]-5-methylthiophene-2-carboxylic acid is COc1ccc(-c2cc(C(=O)O)sc2C)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]-5-methylthiophene-2-carboxylic acid?
The InChIKey is OCQKYDZAMQLHJB-ZOKDDAQRSA-N. The full InChI is InChI=1S/C34H29F6N3O5S/c1-17-30(20-11-21(33(35,36)37)14-22(12-20)34(38,39)40)48-32(46)43(17)16-26-23(6-8-29(41-26)42-9-4-10-42)25-13-19(5-7-27(25)47-3)24-15-28(31(44)45)49-18(24)2/h5-8,11-15,17,30H,4,9-10,16H2,1-3H3,(H,44,45)/t17-,30-/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]-5-methylthiophene-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]-5-methylthiophene-2-carboxylic acid has a molecular weight of 705.68 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 118601058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).