N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride

C23H36Cl2FN5O3 — CID 67321154

IUPACN-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(N)=O)C2)nc2ccc(F)cc21.Cl.Cl
InChIInChI=1S/C23H34FN5O3.2ClH/c1-15(2)14-29(18-10-16(21(25)30)12-26-13-18)23(31)22-27-19-7-6-17(24)11-20(19)28(22)8-4-5-9-32-3;;/h6-7,11,15-16,18,26H,4-5,8-10,12-14H2,1-3H3,(H2,25,30);2*1H/t16-,18+;;/m1../s1
InChIKeyLVGIJXHQQDYPSF-UFUZANHXSA-N
MW520.48 g/mol
LogP3.01
Rot. Bonds10

About N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride

N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (PubChem CID 67321154) has the molecular formula C23H36Cl2FN5O3 and a molecular weight of 520.48 g/mol. Its IUPAC name is N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
PubChem CID67321154
Molecular FormulaC23H36Cl2FN5O3
Molecular Weight520.48 g/mol
Exact Mass519.22
IUPAC NameN-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(N)=O)C2)nc2ccc(F)cc21.Cl.Cl
InChIInChI=1S/C23H34FN5O3.2ClH/c1-15(2)14-29(18-10-16(21(25)30)12-26-13-18)23(31)22-27-19-7-6-17(24)11-20(19)28(22)8-4-5-9-32-3;;/h6-7,11,15-16,18,26H,4-5,8-10,12-14H2,1-3H3,(H2,25,30);2*1H/t16-,18+;;/m1../s1
InChIKeyLVGIJXHQQDYPSF-UFUZANHXSA-N
XLogP3.01
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride 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-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (CID 67321154) is N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(N)=O)C2)nc2ccc(F)cc21.Cl.Cl.
What is the InChIKey of N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
The InChIKey is LVGIJXHQQDYPSF-UFUZANHXSA-N. The full InChI is InChI=1S/C23H34FN5O3.2ClH/c1-15(2)14-29(18-10-16(21(25)30)12-26-13-18)23(31)22-27-19-7-6-17(24)11-20(19)28(22)8-4-5-9-32-3;;/h6-7,11,15-16,18,26H,4-5,8-10,12-14H2,1-3H3,(H2,25,30);2*1H/t16-,18+;;/m1../s1.
What are the key properties of N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?
N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride has a molecular weight of 520.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67321154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).