7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide

C24H34FN7O2 — CID 59356594

IUPAC7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3ncn[nH]3)C2)nc2cccc(F)c21
InChIInChI=1S/C24H34FN7O2/c1-16(2)14-32(18-11-17(12-26-13-18)22-27-15-28-30-22)24(33)23-29-20-8-6-7-19(25)21(20)31(23)9-4-5-10-34-3/h6-8,15-18,26H,4-5,9-14H2,1-3H3,(H,27,28,30)/t17-,18+/m1/s1
InChIKeySIUDWRPSZMAEMC-MSOLQXFVSA-N
MW471.58 g/mol
LogP2.96
Rot. Bonds10

About 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide

7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 59356594) has the molecular formula C24H34FN7O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID59356594
Molecular FormulaC24H34FN7O2
Molecular Weight471.58 g/mol
Exact Mass471.28
IUPAC Name7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3ncn[nH]3)C2)nc2cccc(F)c21
InChIInChI=1S/C24H34FN7O2/c1-16(2)14-32(18-11-17(12-26-13-18)22-27-15-28-30-22)24(33)23-29-20-8-6-7-19(25)21(20)31(23)9-4-5-10-34-3/h6-8,15-18,26H,4-5,9-14H2,1-3H3,(H,27,28,30)/t17-,18+/m1/s1
InChIKeySIUDWRPSZMAEMC-MSOLQXFVSA-N
XLogP2.96
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 59356594) is 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3ncn[nH]3)C2)nc2cccc(F)c21.
What is the InChIKey of 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is SIUDWRPSZMAEMC-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H34FN7O2/c1-16(2)14-32(18-11-17(12-26-13-18)22-27-15-28-30-22)24(33)23-29-20-8-6-7-19(25)21(20)31(23)9-4-5-10-34-3/h6-8,15-18,26H,4-5,9-14H2,1-3H3,(H,27,28,30)/t17-,18+/m1/s1.
What are the key properties of 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 59356594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).