3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid

C27H33F2N3O4 — CID 142546037

IUPAC3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid
SMILESCNC(C)CCc1c(O)ccc2c1nc(CC(C(=O)O)c1ccc(C)cc1)n2C1COCC(F)(F)C1
InChIInChI=1S/C27H33F2N3O4/c1-16-4-7-18(8-5-16)21(26(34)35)12-24-31-25-20(9-6-17(2)30-3)23(33)11-10-22(25)32(24)19-13-27(28,29)15-36-14-19/h4-5,7-8,10-11,17,19,21,30,33H,6,9,12-15H2,1-3H3,(H,34,35)
InChIKeyWROLPLFNZZQLPQ-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.60
Rot. Bonds9

About 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid

3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid (PubChem CID 142546037) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid
PubChem CID142546037
Molecular FormulaC27H33F2N3O4
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Name3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid
SMILESCNC(C)CCc1c(O)ccc2c1nc(CC(C(=O)O)c1ccc(C)cc1)n2C1COCC(F)(F)C1
InChIInChI=1S/C27H33F2N3O4/c1-16-4-7-18(8-5-16)21(26(34)35)12-24-31-25-20(9-6-17(2)30-3)23(33)11-10-22(25)32(24)19-13-27(28,29)15-36-14-19/h4-5,7-8,10-11,17,19,21,30,33H,6,9,12-15H2,1-3H3,(H,34,35)
InChIKeyWROLPLFNZZQLPQ-UHFFFAOYSA-N
XLogP4.60
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid (CID 142546037) is 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid is CNC(C)CCc1c(O)ccc2c1nc(CC(C(=O)O)c1ccc(C)cc1)n2C1COCC(F)(F)C1.
What is the InChIKey of 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid?
The InChIKey is WROLPLFNZZQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-16-4-7-18(8-5-16)21(26(34)35)12-24-31-25-20(9-6-17(2)30-3)23(33)11-10-22(25)32(24)19-13-27(28,29)15-36-14-19/h4-5,7-8,10-11,17,19,21,30,33H,6,9,12-15H2,1-3H3,(H,34,35).
What are the key properties of 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid?
3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid has a molecular weight of 501.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 142546037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).