2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O5 — CID 25194562

IUPAC2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.2C2HF3O2/c1-11(2)21-9-7-17(3,8-10-21)16-19-13-6-4-5-12(15(18)22)14(13)20-16;2*3-2(4,5)1(6)7/h4-6,11H,7-10H2,1-3H3,(H2,18,22)(H,19,20);2*(H,6,7)
InChIKeyNTXBLAQBDRCGFY-UHFFFAOYSA-N
MW528.45 g/mol
LogP3.69
Rot. Bonds3

About 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25194562) has the molecular formula C21H26F6N4O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID25194562
Molecular FormulaC21H26F6N4O5
Molecular Weight528.45 g/mol
Exact Mass528.18
IUPAC Name2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.2C2HF3O2/c1-11(2)21-9-7-17(3,8-10-21)16-19-13-6-4-5-12(15(18)22)14(13)20-16;2*3-2(4,5)1(6)7/h4-6,11H,7-10H2,1-3H3,(H2,18,22)(H,19,20);2*(H,6,7)
InChIKeyNTXBLAQBDRCGFY-UHFFFAOYSA-N
XLogP3.69
TPSA149.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 25194562) is 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NTXBLAQBDRCGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.2C2HF3O2/c1-11(2)21-9-7-17(3,8-10-21)16-19-13-6-4-5-12(15(18)22)14(13)20-16;2*3-2(4,5)1(6)7/h4-6,11H,7-10H2,1-3H3,(H2,18,22)(H,19,20);2*(H,6,7).
What are the key properties of 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25194562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).