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

C32H34F3N3O5 — CID 77403213

IUPAC3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(C(C)(C)CC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cccc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H34F3N3O5/c1-19-29(20-7-5-8-22(15-20)32(33,34)35)43-30(41)38(19)18-25-23(10-12-27(36-25)37-13-6-14-37)24-16-21(9-11-26(24)42-4)31(2,3)17-28(39)40/h5,7-12,15-16,19,29H,6,13-14,17-18H2,1-4H3,(H,39,40)
InChIKeyOMEDVVQFOVRYGI-UHFFFAOYSA-N
MW597.63 g/mol
LogP6.82
Rot. Bonds9

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

3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid (PubChem CID 77403213) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid
PubChem CID77403213
Molecular FormulaC32H34F3N3O5
Molecular Weight597.63 g/mol
Exact Mass597.25
IUPAC Name3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(C(C)(C)CC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cccc(C(F)(F)F)c2)C1C
InChIInChI=1S/C32H34F3N3O5/c1-19-29(20-7-5-8-22(15-20)32(33,34)35)43-30(41)38(19)18-25-23(10-12-27(36-25)37-13-6-14-37)24-16-21(9-11-26(24)42-4)31(2,3)17-28(39)40/h5,7-12,15-16,19,29H,6,13-14,17-18H2,1-4H3,(H,39,40)
InChIKeyOMEDVVQFOVRYGI-UHFFFAOYSA-N
XLogP6.82
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid (CID 77403213) is 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid is COc1ccc(C(C)(C)CC(=O)O)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cccc(C(F)(F)F)c2)C1C.
What is the InChIKey of 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid?
The InChIKey is OMEDVVQFOVRYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-19-29(20-7-5-8-22(15-20)32(33,34)35)43-30(41)38(19)18-25-23(10-12-27(36-25)37-13-6-14-37)24-16-21(9-11-26(24)42-4)31(2,3)17-28(39)40/h5,7-12,15-16,19,29H,6,13-14,17-18H2,1-4H3,(H,39,40).
What are the key properties of 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid?
3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid has a molecular weight of 597.63 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(azetidin-1-yl)-2-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoic acid is sourced from PubChem (CID 77403213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).