N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H28F3N5O4 — CID 129266161

IUPACN-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C27H28F3N5O4/c1-2-3-7-22(36)34-12-5-4-6-18(16-34)35-23-19(8-9-20-24(23)39-14-13-38-20)32-26(35)33-25(37)17-10-11-31-21(15-17)27(28,29)30/h3,7-11,15,18H,2,4-6,12-14,16H2,1H3,(H,32,33,37)/b7-3+/t18-/m1/s1
InChIKeyBIQZYGMAOHVTKV-NTSMAEHXSA-N
MW543.55 g/mol
LogP4.99
Rot. Bonds5

About N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129266161) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129266161
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC NameN-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C27H28F3N5O4/c1-2-3-7-22(36)34-12-5-4-6-18(16-34)35-23-19(8-9-20-24(23)39-14-13-38-20)32-26(35)33-25(37)17-10-11-31-21(15-17)27(28,29)30/h3,7-11,15,18H,2,4-6,12-14,16H2,1H3,(H,32,33,37)/b7-3+/t18-/m1/s1
InChIKeyBIQZYGMAOHVTKV-NTSMAEHXSA-N
XLogP4.99
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-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-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129266161) is N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-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-[(3R)-1-[(E)-pent-2-enoyl]azepan-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-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is BIQZYGMAOHVTKV-NTSMAEHXSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-2-3-7-22(36)34-12-5-4-6-18(16-34)35-23-19(8-9-20-24(23)39-14-13-38-20)32-26(35)33-25(37)17-10-11-31-21(15-17)27(28,29)30/h3,7-11,15,18H,2,4-6,12-14,16H2,1H3,(H,32,33,37)/b7-3+/t18-/m1/s1.
What are the key properties of N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-[(E)-pent-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129266161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).