Skip to content

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

C27H27F3N6O5 — CID 140914024

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[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
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1
InChIInChI=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)
InChIKeySOGLNRAZHHLYBY-UHFFFAOYSA-N
MW572.54 g/mol
LogP4.17
Rot. Bonds5

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 NameN-[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 CID140914024
Molecular FormulaC27H27F3N6O5
Molecular Weight572.54 g/mol
Exact Mass572.20
IUPAC NameN-[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
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc(NC(C)=O)c4c(c32)OCCO4)C1
InChIInChI=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)
InChIKeySOGLNRAZHHLYBY-UHFFFAOYSA-N
XLogP4.17
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.