ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C32H34F3N3O5 — CID 58577942

About ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58577942) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 58577942
• Molecular Formula: C32H34F3N3O5
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.25
• IUPAC Name: ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccccc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C32H34F3N3O5/c1-3-23-19-38(31(40)37-26-8-6-5-7-25(26)32(33,34)35)27-15-11-21(17-28(27)42-23)22-12-16-29(36-18-22)43-24-13-9-20(10-14-24)30(39)41-4-2/h5-8,11-12,15-18,20,23-24H,3-4,9-10,13-14,19H2,1-2H3,(H,37,40)
• InChIKey: AVSKDMYHXIYLPY-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 58577942) is ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OC(CC)CN4C(=O)Nc3ccccc3C(F)(F)F)cn2)CC1.

What is the InChIKey of ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is AVSKDMYHXIYLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-3-23-19-38(31(40)37-26-8-6-5-7-25(26)32(33,34)35)27-15-11-21(17-28(27)42-23)22-12-16-29(36-18-22)43-24-13-9-20(10-14-24)30(39)41-4-2/h5-8,11-12,15-18,20,23-24H,3-4,9-10,13-14,19H2,1-2H3,(H,37,40).

What are the key properties of ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 597.63 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58577942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).