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

N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 140914024) has the molecular formula C27H27F3N6O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-[5-acetamido-1-(1-prop-2-enoylazepan-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-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID	140914024
Molecular Formula	C27H27F3N6O5
Molecular Weight	572.54 g/mol
Exact Mass	572.20
IUPAC Name	N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES	C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1
InChI	InChI=1S/C27H27F3N6O5/c1-3-21(38)35-9-5-4-6-17(14-35)36-22-18(13-19(32-15(2)37)23-24(22)41-11-10-40-23)33-26(36)34-25(39)16-7-8-31-20(12-16)27(28,29)30/h3,7-8,12-13,17H,1,4-6,9-11,14H2,2H3,(H,32,37)(H,33,34,39)
InChIKey	SOGLNRAZHHLYBY-UHFFFAOYSA-N
XLogP	4.17
TPSA	127.68 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-acetamido-1-(1-prop-2-enoylazepan-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-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 140914024) is N-[5-acetamido-1-(1-prop-2-enoylazepan-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-prop-2-enoylazepan-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-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCCC(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-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is SOGLNRAZHHLYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O5/c1-3-21(38)35-9-5-4-6-17(14-35)36-22-18(13-19(32-15(2)37)23-24(22)41-11-10-40-23)33-26(36)34-25(39)16-7-8-31-20(12-16)27(28,29)30/h3,7-8,12-13,17H,1,4-6,9-11,14H2,2H3,(H,32,37)(H,33,34,39).

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

N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 572.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-acetamido-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 140914024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).