2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid

C22H14F6N2O7 — CID 118982332

About 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid

2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 118982332) has the molecular formula C22H14F6N2O7 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid
• PubChem CID: 118982332
• Molecular Formula: C22H14F6N2O7
• Molecular Weight: 532.35 g/mol
• Exact Mass: 532.07
• IUPAC Name: 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(OC(F)(F)F)ccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3
• InChI: InChI=1S/C22H14F6N2O7/c23-21(24,25)10-3-1-9(2-4-10)13-8-30-17-12(36-13)6-5-11(37-22(26,27)28)15(17)18(33)16(20(30)35)19(34)29-7-14(31)32/h1-6,13,33H,7-8H2,(H,29,34)(H,31,32)
• InChIKey: CULUDFJGWFUKRJ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid (CID 118982332) is 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(OC(F)(F)F)ccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3.

What is the InChIKey of 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

The InChIKey is CULUDFJGWFUKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O7/c23-21(24,25)10-3-1-9(2-4-10)13-8-30-17-12(36-13)6-5-11(37-22(26,27)28)15(17)18(33)16(20(30)35)19(34)29-7-14(31)32/h1-6,13,33H,7-8H2,(H,29,34)(H,31,32).

What are the key properties of 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid?

2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 532.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-hydroxy-12-oxo-8-(trifluoromethoxy)-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 118982332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).