2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide

C25H24F3N3O4 — CID 143922354

IUPAC2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide
SMILESC=C/C=C\C=C(/C)NC(=O)c1cc(F)cc2[nH]c(-c3ccc(OCC(O)CO)cc3C(F)F)nc12
InChIInChI=1S/C25H24F3N3O4/c1-3-4-5-6-14(2)29-25(34)20-9-15(26)10-21-22(20)31-24(30-21)18-8-7-17(11-19(18)23(27)28)35-13-16(33)12-32/h3-11,16,23,32-33H,1,12-13H2,2H3,(H,29,34)(H,30,31)/b5-4-,14-6+
InChIKeyUXTGIJDKGAASQK-VLZWCJPISA-N
MW487.48 g/mol
LogP4.41
Rot. Bonds10

About 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide

2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 143922354) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide
PubChem CID143922354
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide
SMILESC=C/C=C\C=C(/C)NC(=O)c1cc(F)cc2[nH]c(-c3ccc(OCC(O)CO)cc3C(F)F)nc12
InChIInChI=1S/C25H24F3N3O4/c1-3-4-5-6-14(2)29-25(34)20-9-15(26)10-21-22(20)31-24(30-21)18-8-7-17(11-19(18)23(27)28)35-13-16(33)12-32/h3-11,16,23,32-33H,1,12-13H2,2H3,(H,29,34)(H,30,31)/b5-4-,14-6+
InChIKeyUXTGIJDKGAASQK-VLZWCJPISA-N
XLogP4.41
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide (CID 143922354) is 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide is C=C/C=C\C=C(/C)NC(=O)c1cc(F)cc2[nH]c(-c3ccc(OCC(O)CO)cc3C(F)F)nc12.
What is the InChIKey of 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is UXTGIJDKGAASQK-VLZWCJPISA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-3-4-5-6-14(2)29-25(34)20-9-15(26)10-21-22(20)31-24(30-21)18-8-7-17(11-19(18)23(27)28)35-13-16(33)12-32/h3-11,16,23,32-33H,1,12-13H2,2H3,(H,29,34)(H,30,31)/b5-4-,14-6+.
What are the key properties of 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide?
2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 4.41, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 143922354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).