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

C25H25F3N10O4 — CID 68744988

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

[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (PubChem CID 68744988) has the molecular formula C25H25F3N10O4 and a molecular weight of 586.54 g/mol. Its IUPAC name is [4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
• PubChem CID: 68744988
• Molecular Formula: C25H25F3N10O4
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.20
• IUPAC Name: [4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
• SMILES: O=C(O)NC(CC(=O)N1CCC(n2ncc(COc3ccc(-n4cnnn4)nc3)n2)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C25H25F3N10O4/c26-20-10-22(28)21(27)8-15(20)7-16(32-25(40)41)9-24(39)36-5-3-18(4-6-36)38-31-11-17(33-38)13-42-19-1-2-23(29-12-19)37-14-30-34-35-37/h1-2,8,10-12,14,16,18,32H,3-7,9,13H2,(H,40,41)
• InChIKey: KCARVDCYDQTZOQ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 166.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
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 [4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?

The IUPAC name of [4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (CID 68744988) is [4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.

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

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

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

The InChIKey is KCARVDCYDQTZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N10O4/c26-20-10-22(28)21(27)8-15(20)7-16(32-25(40)41)9-24(39)36-5-3-18(4-6-36)38-31-11-17(33-38)13-42-19-1-2-23(29-12-19)37-14-30-34-35-37/h1-2,8,10-12,14,16,18,32H,3-7,9,13H2,(H,40,41).

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

[4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid has a molecular weight of 586.54 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-oxo-4-[4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 68744988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).