N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride

About N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride

N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (PubChem CID 67321031) has the molecular formula C28H43Cl2F2N5O3 and a molecular weight of 606.59 g/mol. Its IUPAC name is N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name	N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
PubChem CID	67321031
Molecular Formula	C28H43Cl2F2N5O3
Molecular Weight	606.59 g/mol
Exact Mass	605.27
IUPAC Name	N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
SMILES	COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCC(F)(F)CC3)C2)nc2ccccc21.Cl.Cl
InChI	InChI=1S/C28H41F2N5O3.2ClH/c1-20(2)19-35(22-16-21(17-31-18-22)26(36)33-13-10-28(29,30)11-14-33)27(37)25-32-23-8-4-5-9-24(23)34(25)12-6-7-15-38-3;;/h4-5,8-9,20-22,31H,6-7,10-19H2,1-3H3;2*1H/t21-,22+;;/m1../s1
InChIKey	CMXOXUANXBPXPI-ZZYOSWMOSA-N
XLogP	4.64
TPSA	79.70 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?

The IUPAC name of N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride (CID 67321031) is N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride.

What is the SMILES notation for N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?

The canonical SMILES for N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCC(F)(F)CC3)C2)nc2ccccc21.Cl.Cl.

What is the InChIKey of N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?

The InChIKey is CMXOXUANXBPXPI-ZZYOSWMOSA-N. The full InChI is InChI=1S/C28H41F2N5O3.2ClH/c1-20(2)19-35(22-16-21(17-31-18-22)26(36)33-13-10-28(29,30)11-14-33)27(37)25-32-23-8-4-5-9-24(23)34(25)12-6-7-15-38-3;;/h4-5,8-9,20-22,31H,6-7,10-19H2,1-3H3;2*1H/t21-,22+;;/m1../s1.

What are the key properties of N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride?

N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride has a molecular weight of 606.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67321031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).