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

C23H24F3N5O3 — CID 144927580

IUPACN-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCN1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C23H24F3N5O3/c1-30-9-3-2-4-15(13-30)31-19-16(5-6-17-20(19)34-11-10-33-17)28-22(31)29-21(32)14-7-8-27-18(12-14)23(24,25)26/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,28,29,32)
InChIKeyVCQKQFRKOCYWJE-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.13
Rot. Bonds3

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

N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 144927580) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID144927580
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCN1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C23H24F3N5O3/c1-30-9-3-2-4-15(13-30)31-19-16(5-6-17-20(19)34-11-10-33-17)28-22(31)29-21(32)14-7-8-27-18(12-14)23(24,25)26/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,28,29,32)
InChIKeyVCQKQFRKOCYWJE-UHFFFAOYSA-N
XLogP4.13
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(1-methylazepan-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

Related Compounds

N-[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 140914012
tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
CID 118400791
3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 123519399
N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 126732330
2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide
CID 129266163
N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118401960
N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 146513070
N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914042
N-[1-[(3R)-1-ethenylsulfonylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223802
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 154069981
N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679989

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 144927580) is N-[1-(1-methylazepan-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-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is CN1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is VCQKQFRKOCYWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-30-9-3-2-4-15(13-30)31-19-16(5-6-17-20(19)34-11-10-33-17)28-22(31)29-21(32)14-7-8-27-18(12-14)23(24,25)26/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,28,29,32).
What are the key properties of N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 144927580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).