N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

About N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 145281206) has the molecular formula C26H27F3N6O5 and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name	N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID	145281206
Molecular Formula	C26H27F3N6O5
Molecular Weight	560.53 g/mol
Exact Mass	560.20
IUPAC Name	N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES	C=CON1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1
InChI	InChI=1S/C26H27F3N6O5/c1-3-40-34-9-5-4-6-17(14-34)35-21-18(13-19(31-15(2)36)22-23(21)39-11-10-38-22)32-25(35)33-24(37)16-7-8-30-20(12-16)26(27,28)29/h3,7-8,12-13,17H,1,4-6,9-11,14H2,2H3,(H,31,36)(H,32,33,37)
InChIKey	GHZWXNCIDGTTIP-UHFFFAOYSA-N
XLogP	4.53
TPSA	119.84 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 145281206) is N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CON1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1.

What is the InChIKey of N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is GHZWXNCIDGTTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O5/c1-3-40-34-9-5-4-6-17(14-34)35-21-18(13-19(31-15(2)36)22-23(21)39-11-10-38-22)32-25(35)33-24(37)16-7-8-30-20(12-16)26(27,28)29/h3,7-8,12-13,17H,1,4-6,9-11,14H2,2H3,(H,31,36)(H,32,33,37).

What are the key properties of N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-acetamido-1-(1-ethenoxyazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 145281206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).