2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide

C24H27F3N4O3 — CID 174364174

IUPAC2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1=CCC(n2cnc3cc(C4CCNCC4)ccc32)=CC(OC)=C1C(=O)NCC(F)(F)F
InChIInChI=1S/C24H27F3N4O3/c1-33-20-6-4-17(12-21(34-2)22(20)23(32)29-13-24(25,26)27)31-14-30-18-11-16(3-5-19(18)31)15-7-9-28-10-8-15/h3,5-6,11-12,14-15,28H,4,7-10,13H2,1-2H3,(H,29,32)
InChIKeyLEFMIDRDJKADBL-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.86
Rot. Bonds6

About 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide

2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 174364174) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide
PubChem CID174364174
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide
SMILESCOC1=CCC(n2cnc3cc(C4CCNCC4)ccc32)=CC(OC)=C1C(=O)NCC(F)(F)F
InChIInChI=1S/C24H27F3N4O3/c1-33-20-6-4-17(12-21(34-2)22(20)23(32)29-13-24(25,26)27)31-14-30-18-11-16(3-5-19(18)31)15-7-9-28-10-8-15/h3,5-6,11-12,14-15,28H,4,7-10,13H2,1-2H3,(H,29,32)
InChIKeyLEFMIDRDJKADBL-UHFFFAOYSA-N
XLogP3.86
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
CID 154636374
2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
CID 167552941
2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636345
N-(2-methoxyethyl)-5-piperidin-4-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 171393402
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate
CID 154636333
3-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 165436239
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 72939524
2-hydroxy-4-(N-methanimidoyl-2-methyl-4-piperidin-4-ylanilino)-6-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 155349566
2,2,2-trifluoro-N-[(2-fluoro-5-piperidin-4-ylphenyl)methyl]acetamide
CID 86671672
4-cyclohexyl-N-(2,2,2-trifluoroethyl)benzamide
CID 8900200

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide (CID 174364174) is 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide is COC1=CCC(n2cnc3cc(C4CCNCC4)ccc32)=CC(OC)=C1C(=O)NCC(F)(F)F.
What is the InChIKey of 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is LEFMIDRDJKADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-33-20-6-4-17(12-21(34-2)22(20)23(32)29-13-24(25,26)27)31-14-30-18-11-16(3-5-19(18)31)15-7-9-28-10-8-15/h3,5-6,11-12,14-15,28H,4,7-10,13H2,1-2H3,(H,29,32).
What are the key properties of 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide?
2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxy-4-(5-piperidin-4-ylbenzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 174364174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).