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]thiophene-2-carboxylic acid

C33H27F6N3O5S — CID 88581542

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]thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2csc(C(=O)O)c2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H27F6N3O5S/c1-17-29(19-10-21(32(34,35)36)14-22(11-19)33(37,38)39)47-31(45)42(17)15-25-23(5-7-28(40-25)41-8-3-9-41)24-12-18(4-6-26(24)46-2)20-13-27(30(43)44)48-16-20/h4-7,10-14,16-17,29H,3,8-9,15H2,1-2H3,(H,43,44)/t17-,29-/m0/s1
InChIKeyMHONDGRTBOHOKH-ADKRDUOOSA-N
MW691.65 g/mol
LogP8.51
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]thiophene-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]thiophene-2-carboxylic acid (PubChem CID 88581542) has the molecular formula C33H27F6N3O5S and a molecular weight of 691.65 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]thiophene-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]thiophene-2-carboxylic acid
PubChem CID88581542
Molecular FormulaC33H27F6N3O5S
Molecular Weight691.65 g/mol
Exact Mass691.16
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]thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2csc(C(=O)O)c2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H27F6N3O5S/c1-17-29(19-10-21(32(34,35)36)14-22(11-19)33(37,38)39)47-31(45)42(17)15-25-23(5-7-28(40-25)41-8-3-9-41)24-12-18(4-6-26(24)46-2)20-13-27(30(43)44)48-16-20/h4-7,10-14,16-17,29H,3,8-9,15H2,1-2H3,(H,43,44)/t17-,29-/m0/s1
InChIKeyMHONDGRTBOHOKH-ADKRDUOOSA-N
XLogP8.51
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.65
LogP ≤ 58.51
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]thiophene-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]thiophene-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]thiophene-2-carboxylic acid (CID 88581542) 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]thiophene-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]thiophene-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]thiophene-2-carboxylic acid is COc1ccc(-c2csc(C(=O)O)c2)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]thiophene-2-carboxylic acid?
The InChIKey is MHONDGRTBOHOKH-ADKRDUOOSA-N. The full InChI is InChI=1S/C33H27F6N3O5S/c1-17-29(19-10-21(32(34,35)36)14-22(11-19)33(37,38)39)47-31(45)42(17)15-25-23(5-7-28(40-25)41-8-3-9-41)24-12-18(4-6-26(24)46-2)20-13-27(30(43)44)48-16-20/h4-7,10-14,16-17,29H,3,8-9,15H2,1-2H3,(H,43,44)/t17-,29-/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]thiophene-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]thiophene-2-carboxylic acid has a molecular weight of 691.65 g/mol, XLogP of 8.51, 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]thiophene-2-carboxylic acid is sourced from PubChem (CID 88581542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).