N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

C25H23F2N7O3 — CID 20595297

About N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (PubChem CID 20595297) has the molecular formula C25H23F2N7O3 and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
• PubChem CID: 20595297
• Molecular Formula: C25H23F2N7O3
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
• SMILES: [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCC(C(O)O)CC1
• InChI: InChI=1S/C25H23F2N7O3/c26-18-12-17(22(28)33-9-7-14(8-10-33)25(36)37)5-6-20(18)29-24(35)23-30-31-32-34(23)21-13-16-4-2-1-3-15(16)11-19(21)27/h1-6,11-14,25,28,36-37H,7-10H2,(H,29,35)/b28-22-
• InChIKey: PPDPBUSXYIMJJF-SLMZUGIISA-N
• XLogP: 2.69
• TPSA: 140.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?

The IUPAC name of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (CID 20595297) is N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.

What is the SMILES notation for N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?

The canonical SMILES for N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCC(C(O)O)CC1.

What is the InChIKey of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?

The InChIKey is PPDPBUSXYIMJJF-SLMZUGIISA-N. The full InChI is InChI=1S/C25H23F2N7O3/c26-18-12-17(22(28)33-9-7-14(8-10-33)25(36)37)5-6-20(18)29-24(35)23-30-31-32-34(23)21-13-16-4-2-1-3-15(16)11-19(21)27/h1-6,11-14,25,28,36-37H,7-10H2,(H,29,35)/b28-22-.

What are the key properties of N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?

N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is sourced from PubChem (CID 20595297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).