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

C34H29F7N4O5 — CID 126691988

IUPAC6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cn2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](/C=C/C(=C\C(=C/F)C(F)(F)F)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C34H29F7N4O5/c1-19-28(10-6-22(33(36,37)38)15-23(16-35)34(39,40)41)50-32(48)45(19)18-27-24(7-11-30(43-27)44-12-3-13-44)25-14-20(5-9-29(25)49-2)26-8-4-21(17-42-26)31(46)47/h4-11,14-17,19,28H,3,12-13,18H2,1-2H3,(H,46,47)/b10-6+,22-15+,23-16+/t19-,28+/m0/s1
InChIKeyKSWDEBKEQHMDFL-QRUSQIFFSA-N
MW706.62 g/mol
LogP7.90
Rot. Bonds10

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

6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid (PubChem CID 126691988) has the molecular formula C34H29F7N4O5 and a molecular weight of 706.62 g/mol. Its IUPAC name is 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid
PubChem CID126691988
Molecular FormulaC34H29F7N4O5
Molecular Weight706.62 g/mol
Exact Mass706.20
IUPAC Name6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cn2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](/C=C/C(=C\C(=C/F)C(F)(F)F)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C34H29F7N4O5/c1-19-28(10-6-22(33(36,37)38)15-23(16-35)34(39,40)41)50-32(48)45(19)18-27-24(7-11-30(43-27)44-12-3-13-44)25-14-20(5-9-29(25)49-2)26-8-4-21(17-42-26)31(46)47/h4-11,14-17,19,28H,3,12-13,18H2,1-2H3,(H,46,47)/b10-6+,22-15+,23-16+/t19-,28+/m0/s1
InChIKeyKSWDEBKEQHMDFL-QRUSQIFFSA-N
XLogP7.90
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.62
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid (CID 126691988) is 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid is COc1ccc(-c2ccc(C(=O)O)cn2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](/C=C/C(=C\C(=C/F)C(F)(F)F)C(F)(F)F)[C@@H]1C.
What is the InChIKey of 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid?
The InChIKey is KSWDEBKEQHMDFL-QRUSQIFFSA-N. The full InChI is InChI=1S/C34H29F7N4O5/c1-19-28(10-6-22(33(36,37)38)15-23(16-35)34(39,40)41)50-32(48)45(19)18-27-24(7-11-30(43-27)44-12-3-13-44)25-14-20(5-9-29(25)49-2)26-8-4-21(17-42-26)31(46)47/h4-11,14-17,19,28H,3,12-13,18H2,1-2H3,(H,46,47)/b10-6+,22-15+,23-16+/t19-,28+/m0/s1.
What are the key properties of 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid?
6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid has a molecular weight of 706.62 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[(1E,3E,5E)-6-fluoro-3,5-bis(trifluoromethyl)hexa-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126691988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).