5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid

C34H31F3N4O5 — CID 118600405

IUPAC5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H31F3N4O5/c1-19-13-23(15-24(14-19)34(35,36)37)31-20(2)41(33(44)46-31)18-28-25(7-10-30(39-28)40-11-4-12-40)26-16-21(6-9-29(26)45-3)22-5-8-27(32(42)43)38-17-22/h5-10,13-17,20,31H,4,11-12,18H2,1-3H3,(H,42,43)/t20-,31-/m0/s1
InChIKeyKQFFUCDJGSSMMD-GEFUHLBYSA-N
MW632.64 g/mol
LogP7.14
Rot. Bonds8

About 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid

5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid (PubChem CID 118600405) has the molecular formula C34H31F3N4O5 and a molecular weight of 632.64 g/mol. Its IUPAC name is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
PubChem CID118600405
Molecular FormulaC34H31F3N4O5
Molecular Weight632.64 g/mol
Exact Mass632.22
IUPAC Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H31F3N4O5/c1-19-13-23(15-24(14-19)34(35,36)37)31-20(2)41(33(44)46-31)18-28-25(7-10-30(39-28)40-11-4-12-40)26-16-21(6-9-29(26)45-3)22-5-8-27(32(42)43)38-17-22/h5-10,13-17,20,31H,4,11-12,18H2,1-3H3,(H,42,43)/t20-,31-/m0/s1
InChIKeyKQFFUCDJGSSMMD-GEFUHLBYSA-N
XLogP7.14
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-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)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid (CID 118600405) is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The InChIKey is KQFFUCDJGSSMMD-GEFUHLBYSA-N. The full InChI is InChI=1S/C34H31F3N4O5/c1-19-13-23(15-24(14-19)34(35,36)37)31-20(2)41(33(44)46-31)18-28-25(7-10-30(39-28)40-11-4-12-40)26-16-21(6-9-29(26)45-3)22-5-8-27(32(42)43)38-17-22/h5-10,13-17,20,31H,4,11-12,18H2,1-3H3,(H,42,43)/t20-,31-/m0/s1.
What are the key properties of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid has a molecular weight of 632.64 g/mol, XLogP of 7.14, 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)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118600405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).