3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid

C31H28F7N3O5 — CID 56971597

IUPAC3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid
SMILESCOc1cc(F)c(CCC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H28F7N3O5/c1-16-28(18-10-19(30(33,34)35)13-20(11-18)31(36,37)38)46-29(44)41(16)15-24-21(5-6-26(39-24)40-8-3-9-40)22-12-17(4-7-27(42)43)23(32)14-25(22)45-2/h5-6,10-14,16,28H,3-4,7-9,15H2,1-2H3,(H,42,43)/t16-,28-/m0/s1
InChIKeyQLRURMWVZYKBTA-OLRZCDJHSA-N
MW655.57 g/mol
LogP7.24
Rot. Bonds9

About 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid

3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid (PubChem CID 56971597) has the molecular formula C31H28F7N3O5 and a molecular weight of 655.57 g/mol. Its IUPAC name is 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid
PubChem CID56971597
Molecular FormulaC31H28F7N3O5
Molecular Weight655.57 g/mol
Exact Mass655.19
IUPAC Name3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid
SMILESCOc1cc(F)c(CCC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H28F7N3O5/c1-16-28(18-10-19(30(33,34)35)13-20(11-18)31(36,37)38)46-29(44)41(16)15-24-21(5-6-26(39-24)40-8-3-9-40)22-12-17(4-7-27(42)43)23(32)14-25(22)45-2/h5-6,10-14,16,28H,3-4,7-9,15H2,1-2H3,(H,42,43)/t16-,28-/m0/s1
InChIKeyQLRURMWVZYKBTA-OLRZCDJHSA-N
XLogP7.24
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.57
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid (CID 56971597) is 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid is COc1cc(F)c(CCC(=O)O)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 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid?
The InChIKey is QLRURMWVZYKBTA-OLRZCDJHSA-N. The full InChI is InChI=1S/C31H28F7N3O5/c1-16-28(18-10-19(30(33,34)35)13-20(11-18)31(36,37)38)46-29(44)41(16)15-24-21(5-6-26(39-24)40-8-3-9-40)22-12-17(4-7-27(42)43)23(32)14-25(22)45-2/h5-6,10-14,16,28H,3-4,7-9,15H2,1-2H3,(H,42,43)/t16-,28-/m0/s1.
What are the key properties of 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid?
3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid has a molecular weight of 655.57 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[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]-2-fluoro-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 56971597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).