2-[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-methylimidazole-4-carboxylic acid

C33H29F6N5O5 — CID 118601062

IUPAC2-[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-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)n2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H29F6N5O5/c1-17-28(19-11-20(32(34,35)36)14-21(12-19)33(37,38)39)49-31(47)44(17)16-24-22(6-8-27(41-24)43-9-4-10-43)23-13-18(5-7-26(23)48-3)29-40-15-25(30(45)46)42(29)2/h5-8,11-15,17,28H,4,9-10,16H2,1-3H3,(H,45,46)/t17-,28-/m0/s1
InChIKeyWVHRHDHCSIFSPP-HPGBDJQBSA-N
MW689.61 g/mol
LogP7.19
Rot. Bonds8

About 2-[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-methylimidazole-4-carboxylic acid

2-[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-methylimidazole-4-carboxylic acid (PubChem CID 118601062) has the molecular formula C33H29F6N5O5 and a molecular weight of 689.61 g/mol. Its IUPAC name is 2-[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-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[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-methylimidazole-4-carboxylic acid
PubChem CID118601062
Molecular FormulaC33H29F6N5O5
Molecular Weight689.61 g/mol
Exact Mass689.21
IUPAC Name2-[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-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2ncc(C(=O)O)n2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H29F6N5O5/c1-17-28(19-11-20(32(34,35)36)14-21(12-19)33(37,38)39)49-31(47)44(17)16-24-22(6-8-27(41-24)43-9-4-10-43)23-13-18(5-7-26(23)48-3)29-40-15-25(30(45)46)42(29)2/h5-8,11-15,17,28H,4,9-10,16H2,1-3H3,(H,45,46)/t17-,28-/m0/s1
InChIKeyWVHRHDHCSIFSPP-HPGBDJQBSA-N
XLogP7.19
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.61
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[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-methylimidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[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-methylimidazole-4-carboxylic acid (CID 118601062) is 2-[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-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[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-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[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-methylimidazole-4-carboxylic acid is COc1ccc(-c2ncc(C(=O)O)n2C)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 2-[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-methylimidazole-4-carboxylic acid?
The InChIKey is WVHRHDHCSIFSPP-HPGBDJQBSA-N. The full InChI is InChI=1S/C33H29F6N5O5/c1-17-28(19-11-20(32(34,35)36)14-21(12-19)33(37,38)39)49-31(47)44(17)16-24-22(6-8-27(41-24)43-9-4-10-43)23-13-18(5-7-26(23)48-3)29-40-15-25(30(45)46)42(29)2/h5-8,11-15,17,28H,4,9-10,16H2,1-3H3,(H,45,46)/t17-,28-/m0/s1.
What are the key properties of 2-[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-methylimidazole-4-carboxylic acid?
2-[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-methylimidazole-4-carboxylic acid has a molecular weight of 689.61 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 118601062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).