6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

C24H37FN4O3 — CID 59356589

IUPAC6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C(C)O)C2)nc2ccc(F)cc21
InChIInChI=1S/C24H37FN4O3/c1-16(2)15-29(20-11-18(17(3)30)13-26-14-20)24(31)23-27-21-8-7-19(25)12-22(21)28(23)9-5-6-10-32-4/h7-8,12,16-18,20,26,30H,5-6,9-11,13-15H2,1-4H3/t17?,18-,20-/m0/s1
InChIKeyAGBCSWSEXKFETR-WSTRIDTPSA-N
MW448.58 g/mol
LogP3.06
Rot. Bonds10

About 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (PubChem CID 59356589) has the molecular formula C24H37FN4O3 and a molecular weight of 448.58 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
PubChem CID59356589
Molecular FormulaC24H37FN4O3
Molecular Weight448.58 g/mol
Exact Mass448.28
IUPAC Name6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C(C)O)C2)nc2ccc(F)cc21
InChIInChI=1S/C24H37FN4O3/c1-16(2)15-29(20-11-18(17(3)30)13-26-14-20)24(31)23-27-21-8-7-19(25)12-22(21)28(23)9-5-6-10-32-4/h7-8,12,16-18,20,26,30H,5-6,9-11,13-15H2,1-4H3/t17?,18-,20-/m0/s1
InChIKeyAGBCSWSEXKFETR-WSTRIDTPSA-N
XLogP3.06
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The IUPAC name of 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (CID 59356589) is 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C(C)O)C2)nc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The InChIKey is AGBCSWSEXKFETR-WSTRIDTPSA-N. The full InChI is InChI=1S/C24H37FN4O3/c1-16(2)15-29(20-11-18(17(3)30)13-26-14-20)24(31)23-27-21-8-7-19(25)12-22(21)28(23)9-5-6-10-32-4/h7-8,12,16-18,20,26,30H,5-6,9-11,13-15H2,1-4H3/t17?,18-,20-/m0/s1.
What are the key properties of 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide has a molecular weight of 448.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 59356589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).