N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

C26H34FN5O4 — CID 73355212

IUPACN-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCn1c(CN2CCN(c3ccccc3F)CC2)nc2cc(C(=O)NCC(O)CO)ccc21
InChIInChI=1S/C26H34FN5O4/c1-36-14-4-9-32-24-8-7-19(26(35)28-16-20(34)18-33)15-22(24)29-25(32)17-30-10-12-31(13-11-30)23-6-3-2-5-21(23)27/h2-3,5-8,15,20,33-34H,4,9-14,16-18H2,1H3,(H,28,35)
InChIKeyJIMMIDQOUJDVBF-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.62
Rot. Bonds11

About N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide

N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (PubChem CID 73355212) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
PubChem CID73355212
Molecular FormulaC26H34FN5O4
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC NameN-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
SMILESCOCCCn1c(CN2CCN(c3ccccc3F)CC2)nc2cc(C(=O)NCC(O)CO)ccc21
InChIInChI=1S/C26H34FN5O4/c1-36-14-4-9-32-24-8-7-19(26(35)28-16-20(34)18-33)15-22(24)29-25(32)17-30-10-12-31(13-11-30)23-6-3-2-5-21(23)27/h2-3,5-8,15,20,33-34H,4,9-14,16-18H2,1H3,(H,28,35)
InChIKeyJIMMIDQOUJDVBF-UHFFFAOYSA-N
XLogP1.62
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide (CID 73355212) is N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is COCCCn1c(CN2CCN(c3ccccc3F)CC2)nc2cc(C(=O)NCC(O)CO)ccc21.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
The InChIKey is JIMMIDQOUJDVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-36-14-4-9-32-24-8-7-19(26(35)28-16-20(34)18-33)15-22(24)29-25(32)17-30-10-12-31(13-11-30)23-6-3-2-5-21(23)27/h2-3,5-8,15,20,33-34H,4,9-14,16-18H2,1H3,(H,28,35).
What are the key properties of N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide?
N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 1.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 73355212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).