1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

C21H23F2N6O+ — CID 7396595

About 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7396595) has the molecular formula C21H23F2N6O+ and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
• PubChem CID: 7396595
• Molecular Formula: C21H23F2N6O+
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.19
• IUPAC Name: 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
• SMILES: NC(=O)C1CC[NH+]([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C21H22F2N6O/c22-17-5-1-14(2-6-17)13-29-21(25-26-27-29)19(15-3-7-18(23)8-4-15)28-11-9-16(10-12-28)20(24)30/h1-8,16,19H,9-13H2,(H2,24,30)/p+1/t19-/m1/s1
• InChIKey: GQBFBFCLKJOJLE-LJQANCHMSA-O
• XLogP: 0.87
• TPSA: 91.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

The IUPAC name of 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (CID 7396595) is 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.

What is the SMILES notation for 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

The canonical SMILES for 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+]([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

The InChIKey is GQBFBFCLKJOJLE-LJQANCHMSA-O. The full InChI is InChI=1S/C21H22F2N6O/c22-17-5-1-14(2-6-17)13-29-21(25-26-27-29)19(15-3-7-18(23)8-4-15)28-11-9-16(10-12-28)20(24)30/h1-8,16,19H,9-13H2,(H2,24,30)/p+1/t19-/m1/s1.

What are the key properties of 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?

1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7396595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).