1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride

C18H25Cl2F3N4O — CID 119533539

IUPAC1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NCCC3CCNC3)ccc21.Cl.Cl
InChIInChI=1S/C18H23F3N4O.2ClH/c1-11(2)25-15-4-3-13(9-14(15)24-17(25)18(19,20)21)16(26)23-8-6-12-5-7-22-10-12;;/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H,23,26);2*1H
InChIKeyUQKJVTVJKLQNRW-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.21
Rot. Bonds5

About 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride

1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 119533539) has the molecular formula C18H25Cl2F3N4O and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
PubChem CID119533539
Molecular FormulaC18H25Cl2F3N4O
Molecular Weight441.33 g/mol
Exact Mass440.14
IUPAC Name1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
SMILESCC(C)n1c(C(F)(F)F)nc2cc(C(=O)NCCC3CCNC3)ccc21.Cl.Cl
InChIInChI=1S/C18H23F3N4O.2ClH/c1-11(2)25-15-4-3-13(9-14(15)24-17(25)18(19,20)21)16(26)23-8-6-12-5-7-22-10-12;;/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H,23,26);2*1H
InChIKeyUQKJVTVJKLQNRW-UHFFFAOYSA-N
XLogP4.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
N-[(2R)-2-(ethylamino)propyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 120654134
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone;dihydrochloride
CID 120659671
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
N-(1-amino-2-cyclopropylpropan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119572382
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 99808402
3-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63622867
[4-(ethylaminomethyl)piperidin-1-yl]-[1-propan-2-yl-2-(trifluoromethyl)benzimidazol-5-yl]methanone
CID 119644305
N-cyclohexyl-N-methyl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 58646263
4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63628906
1-propan-2-yl-N-[2-(1,3-thiazol-2-yl)propyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 166211006
3-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536491

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride?
The IUPAC name of 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride (CID 119533539) is 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride is CC(C)n1c(C(F)(F)F)nc2cc(C(=O)NCCC3CCNC3)ccc21.Cl.Cl.
What is the InChIKey of 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride?
The InChIKey is UQKJVTVJKLQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O.2ClH/c1-11(2)25-15-4-3-13(9-14(15)24-17(25)18(19,20)21)16(26)23-8-6-12-5-7-22-10-12;;/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H,23,26);2*1H.
What are the key properties of 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride?
1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 441.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 119533539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).