[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid

C25H26FN4O3P — CID 58600456

IUPAC[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid
SMILESO=P(O)(Oc1ccccc1)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN4O3P/c26-20-12-10-19(11-13-20)18-30-24-9-5-4-8-23(24)28-25(30)27-21-14-16-29(17-15-21)34(31,32)33-22-6-2-1-3-7-22/h1-13,21H,14-18H2,(H,27,28)(H,31,32)
InChIKeyPHUSKFZVOKGKHZ-UHFFFAOYSA-N
MW480.48 g/mol
LogP5.28
Rot. Bonds7

About [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid

[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid (PubChem CID 58600456) has the molecular formula C25H26FN4O3P and a molecular weight of 480.48 g/mol. Its IUPAC name is [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid.

Molecular Properties

Compound Name[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid
PubChem CID58600456
Molecular FormulaC25H26FN4O3P
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid
SMILESO=P(O)(Oc1ccccc1)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN4O3P/c26-20-12-10-19(11-13-20)18-30-24-9-5-4-8-23(24)28-25(30)27-21-14-16-29(17-15-21)34(31,32)33-22-6-2-1-3-7-22/h1-13,21H,14-18H2,(H,27,28)(H,31,32)
InChIKeyPHUSKFZVOKGKHZ-UHFFFAOYSA-N
XLogP5.28
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
1-[(4-fluorophenyl)methyl]-N-piperidin-4-ylbenzimidazol-2-amine;dihydrobromide
CID 3018631
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
6-chloro-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxyquinazolin-4-one
CID 10186252
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891570
N-[1-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]propan-2-ylidene]hydroxylamine
CID 151889884
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891548
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552
1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260437
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-prop-2-enoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260504

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid?
The IUPAC name of [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid (CID 58600456) is [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid.
What is the SMILES notation for [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid?
The canonical SMILES for [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid is O=P(O)(Oc1ccccc1)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid?
The InChIKey is PHUSKFZVOKGKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN4O3P/c26-20-12-10-19(11-13-20)18-30-24-9-5-4-8-23(24)28-25(30)27-21-14-16-29(17-15-21)34(31,32)33-22-6-2-1-3-7-22/h1-13,21H,14-18H2,(H,27,28)(H,31,32).
What are the key properties of [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid?
[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid has a molecular weight of 480.48 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-phenoxyphosphinic acid is sourced from PubChem (CID 58600456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).