N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H34F3N5O3 — CID 91800761

IUPACN-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc2ccc(C(=O)NCC3CCCCC3)cc2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O.C2HF3O2/c1-31(23-11-5-9-19-10-6-14-27-25(19)23)17-24-29-21-13-12-20(15-22(21)30-24)26(32)28-16-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h6,10,12-15,18,23H,2-5,7-9,11,16-17H2,1H3,(H,28,32)(H,29,30);(H,6,7)
InChIKeyFHEWBXBIHHATDS-UHFFFAOYSA-N
MW545.61 g/mol
LogP5.41
Rot. Bonds6

About N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 91800761) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID91800761
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC NameN-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1nc2ccc(C(=O)NCC3CCCCC3)cc2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O.C2HF3O2/c1-31(23-11-5-9-19-10-6-14-27-25(19)23)17-24-29-21-13-12-20(15-22(21)30-24)26(32)28-16-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h6,10,12-15,18,23H,2-5,7-9,11,16-17H2,1H3,(H,28,32)(H,29,30);(H,6,7)
InChIKeyFHEWBXBIHHATDS-UHFFFAOYSA-N
XLogP5.41
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;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 N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 91800761) is N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(Cc1nc2ccc(C(=O)NCC3CCCCC3)cc2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FHEWBXBIHHATDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O.C2HF3O2/c1-31(23-11-5-9-19-10-6-14-27-25(19)23)17-24-29-21-13-12-20(15-22(21)30-24)26(32)28-16-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h6,10,12-15,18,23H,2-5,7-9,11,16-17H2,1H3,(H,28,32)(H,29,30);(H,6,7).
What are the key properties of N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.61 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).