2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid

C28H23ClF6N2O5 — CID 87252417

IUPAC2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H23ClF6N2O5/c1-13(25(38)39)15-4-6-22(41-3)20(10-15)19-5-7-23(29)36-21(19)12-37-14(2)24(42-26(37)40)16-8-17(27(30,31)32)11-18(9-16)28(33,34)35/h4-11,13-14,24H,12H2,1-3H3,(H,38,39)/t13?,14-,24-/m0/s1
InChIKeyXPJOKGDQVMPKLU-ZNKAXBAUSA-N
MW616.94 g/mol
LogP7.72
Rot. Bonds7

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

2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid (PubChem CID 87252417) has the molecular formula C28H23ClF6N2O5 and a molecular weight of 616.94 g/mol. Its IUPAC name is 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid
PubChem CID87252417
Molecular FormulaC28H23ClF6N2O5
Molecular Weight616.94 g/mol
Exact Mass616.12
IUPAC Name2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H23ClF6N2O5/c1-13(25(38)39)15-4-6-22(41-3)20(10-15)19-5-7-23(29)36-21(19)12-37-14(2)24(42-26(37)40)16-8-17(27(30,31)32)11-18(9-16)28(33,34)35/h4-11,13-14,24H,12H2,1-3H3,(H,38,39)/t13?,14-,24-/m0/s1
InChIKeyXPJOKGDQVMPKLU-ZNKAXBAUSA-N
XLogP7.72
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.94
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid (CID 87252417) is 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid is COc1ccc(C(C)C(=O)O)cc1-c1ccc(Cl)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-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
The InChIKey is XPJOKGDQVMPKLU-ZNKAXBAUSA-N. The full InChI is InChI=1S/C28H23ClF6N2O5/c1-13(25(38)39)15-4-6-22(41-3)20(10-15)19-5-7-23(29)36-21(19)12-37-14(2)24(42-26(37)40)16-8-17(27(30,31)32)11-18(9-16)28(33,34)35/h4-11,13-14,24H,12H2,1-3H3,(H,38,39)/t13?,14-,24-/m0/s1.
What are the key properties of 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid?
2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 616.94 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 87252417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).