(1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C20H20F3N7O4 — CID 89272839

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

(1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89272839) has the molecular formula C20H20F3N7O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is (1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: (1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
• PubChem CID: 89272839
• Molecular Formula: C20H20F3N7O4
• Molecular Weight: 479.42 g/mol
• Exact Mass: 479.15
• IUPAC Name: (1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
• SMILES: CCOC(OC(=O)Nc1cccc(CO/N=C(/c2ccccc2)c2nnnn2C)n1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N7O4/c1-3-32-18(20(21,22)23)34-19(31)25-15-11-7-10-14(24-15)12-33-27-16(13-8-5-4-6-9-13)17-26-28-29-30(17)2/h4-11,18H,3,12H2,1-2H3,(H,24,25,31)/b27-16-
• InChIKey: RCSZJGQCEURESR-YUMHPJSZSA-N
• XLogP: 3.05
• TPSA: 125.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.42
LogP ≤ 5	3.05
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-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?

The IUPAC name of (1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89272839) is (1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

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

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

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

The InChIKey is RCSZJGQCEURESR-YUMHPJSZSA-N. The full InChI is InChI=1S/C20H20F3N7O4/c1-3-32-18(20(21,22)23)34-19(31)25-15-11-7-10-14(24-15)12-33-27-16(13-8-5-4-6-9-13)17-26-28-29-30(17)2/h4-11,18H,3,12H2,1-2H3,(H,24,25,31)/b27-16-.

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

(1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 479.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethoxy-2,2,2-trifluoroethyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89272839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).