[2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

C21H14F7N5O2 — CID 123384148

About [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 123384148) has the molecular formula C21H14F7N5O2 and a molecular weight of 501.36 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

Molecular Properties

• Compound Name: [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
• PubChem CID: 123384148
• Molecular Formula: C21H14F7N5O2
• Molecular Weight: 501.36 g/mol
• Exact Mass: 501.10
• IUPAC Name: [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
• SMILES: O=C(c1cccc(C(F)(F)F)c1F)N1C2COCC1c1nnc(-c3cc(C(F)(F)F)ccn3)n1C2
• InChI: InChI=1S/C21H14F7N5O2/c22-16-12(2-1-3-13(16)21(26,27)28)19(34)33-11-7-32-17(30-31-18(32)15(33)9-35-8-11)14-6-10(4-5-29-14)20(23,24)25/h1-6,11,15H,7-9H2
• InChIKey: YTXFTXLRPQDLGL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.36
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 123384148) is [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is O=C(c1cccc(C(F)(F)F)c1F)N1C2COCC1c1nnc(-c3cc(C(F)(F)F)ccn3)n1C2.

What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

The InChIKey is YTXFTXLRPQDLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7N5O2/c22-16-12(2-1-3-13(16)21(26,27)28)19(34)33-11-7-32-17(30-31-18(32)15(33)9-35-8-11)14-6-10(4-5-29-14)20(23,24)25/h1-6,11,15H,7-9H2.

What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?

[2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 501.36 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 123384148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).