4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C22H19F3N4O3 — CID 43050525

IUPAC4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)c1C
InChIInChI=1S/C22H19F3N4O3/c1-11-18(13(3)30)12(2)26-19(11)20(31)28-21-27-16-9-14(22(23,24)25)6-7-17(16)29(21)10-15-5-4-8-32-15/h4-9,26H,10H2,1-3H3,(H,27,28,31)
InChIKeyOHAYYYFPBNNCHB-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.10
Rot. Bonds5

About 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 43050525) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID43050525
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)c1C
InChIInChI=1S/C22H19F3N4O3/c1-11-18(13(3)30)12(2)26-19(11)20(31)28-21-27-16-9-14(22(23,24)25)6-7-17(16)29(21)10-15-5-4-8-32-15/h4-9,26H,10H2,1-3H3,(H,27,28,31)
InChIKeyOHAYYYFPBNNCHB-UHFFFAOYSA-N
XLogP5.10
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 43050525) is 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)c1C.
What is the InChIKey of 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is OHAYYYFPBNNCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-11-18(13(3)30)12(2)26-19(11)20(31)28-21-27-16-9-14(22(23,24)25)6-7-17(16)29(21)10-15-5-4-8-32-15/h4-9,26H,10H2,1-3H3,(H,27,28,31).
What are the key properties of 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 43050525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).