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

C30H30F3N3O5 — CID 58577904

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

4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 58577904) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 58577904
• Molecular Formula: C30H30F3N3O5
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCC1CN(C(=O)Nc2ccccc2C(F)(F)F)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
• InChI: InChI=1S/C30H30F3N3O5/c1-2-21-17-36(29(39)35-24-6-4-3-5-23(24)30(31,32)33)25-13-9-19(15-26(25)40-21)20-10-14-27(34-16-20)41-22-11-7-18(8-12-22)28(37)38/h3-6,9-10,13-16,18,21-22H,2,7-8,11-12,17H2,1H3,(H,35,39)(H,37,38)
• InChIKey: DORBZOWHQOUNJJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 58577904) is 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCC1CN(C(=O)Nc2ccccc2C(F)(F)F)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1.

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

The InChIKey is DORBZOWHQOUNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-2-21-17-36(29(39)35-24-6-4-3-5-23(24)30(31,32)33)25-13-9-19(15-26(25)40-21)20-10-14-27(34-16-20)41-22-11-7-18(8-12-22)28(37)38/h3-6,9-10,13-16,18,21-22H,2,7-8,11-12,17H2,1H3,(H,35,39)(H,37,38).

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

4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 569.58 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-ethyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58577904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).