N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide

C28H29FN6O2 — CID 14126576

IUPACN-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\CCCc1cnc[nH]1)NCCC(O)(c1ccc(F)cc1)c1ccccn1)c1ccccc1
InChIInChI=1S/C28H29FN6O2/c29-23-13-11-22(12-14-23)28(37,25-10-4-5-16-31-25)15-18-33-27(32-17-6-9-24-19-30-20-34-24)35-26(36)21-7-2-1-3-8-21/h1-5,7-8,10-14,16,19-20,37H,6,9,15,17-18H2,(H,30,34)(H2,32,33,35,36)
InChIKeyXWKQKQYXLCHXOO-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.58
Rot. Bonds10

About N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide

N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide (PubChem CID 14126576) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
PubChem CID14126576
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC NameN-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N\CCCc1cnc[nH]1)NCCC(O)(c1ccc(F)cc1)c1ccccn1)c1ccccc1
InChIInChI=1S/C28H29FN6O2/c29-23-13-11-22(12-14-23)28(37,25-10-4-5-16-31-25)15-18-33-27(32-17-6-9-24-19-30-20-34-24)35-26(36)21-7-2-1-3-8-21/h1-5,7-8,10-14,16,19-20,37H,6,9,15,17-18H2,(H,30,34)(H2,32,33,35,36)
InChIKeyXWKQKQYXLCHXOO-UHFFFAOYSA-N
XLogP3.58
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 44481493
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CID 9927224
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CID 10133915
CID 10133915
CID 11057468
CID 11057468
CID 11319072
CID 11319072
CID 14660410
CID 14660410
CID 18668580
CID 18668580
CID 18668614
CID 18668614
CID 18769059
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CID 18769074
CID 18769074

Frequently Asked Questions

What is the IUPAC name of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide (CID 14126576) is N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
The canonical SMILES for N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide is O=C(N/C(=N\CCCc1cnc[nH]1)NCCC(O)(c1ccc(F)cc1)c1ccccn1)c1ccccc1.
What is the InChIKey of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
The InChIKey is XWKQKQYXLCHXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c29-23-13-11-22(12-14-23)28(37,25-10-4-5-16-31-25)15-18-33-27(32-17-6-9-24-19-30-20-34-24)35-26(36)21-7-2-1-3-8-21/h1-5,7-8,10-14,16,19-20,37H,6,9,15,17-18H2,(H,30,34)(H2,32,33,35,36).
What are the key properties of N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide has a molecular weight of 500.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide is sourced from PubChem (CID 14126576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).