3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C24H25F3N10O2 — CID 25174755

About 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 25174755) has the molecular formula C24H25F3N10O2 and a molecular weight of 542.53 g/mol. Its IUPAC name is 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 25174755
• Molecular Formula: C24H25F3N10O2
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.21
• IUPAC Name: 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: NC(CC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C24H25F3N10O2/c25-20-10-22(27)21(26)8-15(20)7-16(28)9-24(38)35-5-3-18(4-6-35)37-31-11-17(32-37)13-39-19-1-2-23(29-12-19)36-14-30-33-34-36/h1-2,8,10-12,14,16,18H,3-7,9,13,28H2
• InChIKey: MOKAWQAWOVTRIE-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 142.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 25174755) is 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)CC1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is MOKAWQAWOVTRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N10O2/c25-20-10-22(27)21(26)8-15(20)7-16(28)9-24(38)35-5-3-18(4-6-35)37-31-11-17(32-37)13-39-19-1-2-23(29-12-19)36-14-30-33-34-36/h1-2,8,10-12,14,16,18H,3-7,9,13,28H2.

What are the key properties of 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 542.53 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 25174755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).