(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C20H17F6N7O4 — CID 89282741

About (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89282741) has the molecular formula C20H17F6N7O4 and a molecular weight of 533.39 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
• PubChem CID: 89282741
• Molecular Formula: C20H17F6N7O4
• Molecular Weight: 533.39 g/mol
• Exact Mass: 533.12
• IUPAC Name: (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
• SMILES: COC(OC(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H17F6N7O4/c1-33-16(29-31-32-33)15(12-7-4-3-5-8-12)30-36-11-13-9-6-10-14(27-13)28-17(34)37-18(35-2,19(21,22)23)20(24,25)26/h3-10H,11H2,1-2H3,(H,27,28,34)/b30-15-
• InChIKey: JEZVTBSWSGZBLJ-MNDYBZJGSA-N
• XLogP: 3.59
• TPSA: 125.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?

The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89282741) is (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?

The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is COC(OC(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?

The InChIKey is JEZVTBSWSGZBLJ-MNDYBZJGSA-N. The full InChI is InChI=1S/C20H17F6N7O4/c1-33-16(29-31-32-33)15(12-7-4-3-5-8-12)30-36-11-13-9-6-10-14(27-13)28-17(34)37-18(35-2,19(21,22)23)20(24,25)26/h3-10H,11H2,1-2H3,(H,27,28,34)/b30-15-.

What are the key properties of (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?

(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 533.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89282741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).