N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide

C20H18F3N3O — CID 123375076

IUPACN,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
SMILESCNC(=O)c1ccn2c3c(nc2c1)CC(c1cc(F)c(F)cc1F)C(C)C3
InChIInChI=1S/C20H18F3N3O/c1-10-5-18-17(8-12(10)13-7-15(22)16(23)9-14(13)21)25-19-6-11(20(27)24-2)3-4-26(18)19/h3-4,6-7,9-10,12H,5,8H2,1-2H3,(H,24,27)
InChIKeyCYRMQENYAWMPJN-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.63
Rot. Bonds2

About N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide

N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 123375076) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
PubChem CID123375076
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC NameN,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
SMILESCNC(=O)c1ccn2c3c(nc2c1)CC(c1cc(F)c(F)cc1F)C(C)C3
InChIInChI=1S/C20H18F3N3O/c1-10-5-18-17(8-12(10)13-7-15(22)16(23)9-14(13)21)25-19-6-11(20(27)24-2)3-4-26(18)19/h3-4,6-7,9-10,12H,5,8H2,1-2H3,(H,24,27)
InChIKeyCYRMQENYAWMPJN-UHFFFAOYSA-N
XLogP3.63
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide (CID 123375076) is N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide is CNC(=O)c1ccn2c3c(nc2c1)CC(c1cc(F)c(F)cc1F)C(C)C3.
What is the InChIKey of N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is CYRMQENYAWMPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-10-5-18-17(8-12(10)13-7-15(22)16(23)9-14(13)21)25-19-6-11(20(27)24-2)3-4-26(18)19/h3-4,6-7,9-10,12H,5,8H2,1-2H3,(H,24,27).
What are the key properties of N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide?
N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 123375076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).