N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide

C26H28F2N5O+ — CID 153489434

IUPACN-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2[n+]1Cc1ccc(F)cc1
InChIInChI=1S/C26H27F2N5O/c27-20-8-3-17(4-9-20)16-33-24-12-7-19(18-5-10-21(28)11-6-18)14-23(24)32-25(33)26(34)31-15-22(30)2-1-13-29/h3-12,14,22H,1-2,13,15-16,29-30H2,(H,31,34)/p+1/t22-/m0/s1
InChIKeyZFPKQBJFBHABKN-QFIPXVFZSA-O
MW464.54 g/mol
LogP3.24
Rot. Bonds9

About N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide

N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide (PubChem CID 153489434) has the molecular formula C26H28F2N5O+ and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide
PubChem CID153489434
Molecular FormulaC26H28F2N5O+
Molecular Weight464.54 g/mol
Exact Mass464.23
IUPAC NameN-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2[n+]1Cc1ccc(F)cc1
InChIInChI=1S/C26H27F2N5O/c27-20-8-3-17(4-9-20)16-33-24-12-7-19(18-5-10-21(28)11-6-18)14-23(24)32-25(33)26(34)31-15-22(30)2-1-13-29/h3-12,14,22H,1-2,13,15-16,29-30H2,(H,31,34)/p+1/t22-/m0/s1
InChIKeyZFPKQBJFBHABKN-QFIPXVFZSA-O
XLogP3.24
TPSA100.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
N-[(2S)-2,5-diaminopentyl]-2-[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]acetamide
CID 135324583
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide
CID 135324548
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]benzimidazole-2-carboxamide
CID 135324542
4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
CID 137385206
N-[(2S)-2,5-diaminopentyl]-6-(4-methylphenyl)-1H-benzimidazole-2-carboxamide
CID 157297296
6-(4-chlorophenyl)-N-(2,5-diaminopentyl)-1H-indole-2-carboxamide
CID 135324569
3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 154944440
N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide
CID 137385816
N-(2,5-diaminopentyl)-5,6-bis(4-fluorophenyl)-1H-benzimidazole-2-carboxamide;dihydrochloride
CID 135324525
6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide
CID 135324438

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide?
The IUPAC name of N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide (CID 153489434) is N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide.
What is the SMILES notation for N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide?
The canonical SMILES for N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide is NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2[n+]1Cc1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide?
The InChIKey is ZFPKQBJFBHABKN-QFIPXVFZSA-O. The full InChI is InChI=1S/C26H27F2N5O/c27-20-8-3-17(4-9-20)16-33-24-12-7-19(18-5-10-21(28)11-6-18)14-23(24)32-25(33)26(34)31-15-22(30)2-1-13-29/h3-12,14,22H,1-2,13,15-16,29-30H2,(H,31,34)/p+1/t22-/m0/s1.
What are the key properties of N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide?
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide is sourced from PubChem (CID 153489434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).