4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone

C20H22F3N3O2 — CID 126813338

About 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone

4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone (PubChem CID 126813338) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
• PubChem CID: 126813338
• Molecular Formula: C20H22F3N3O2
• Molecular Weight: 393.41 g/mol
• Exact Mass: 393.17
• IUPAC Name: 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
• SMILES: O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCCc2occc2C1
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)16-5-1-8-24-18(16)25-9-2-4-15(13-25)19(27)26-10-3-6-17-14(12-26)7-11-28-17/h1,5,7-8,11,15H,2-4,6,9-10,12-13H2
• InChIKey: OQYDTEXERZXLTD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.41
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

The IUPAC name of 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone (CID 126813338) is 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone.

What is the SMILES notation for 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

The canonical SMILES for 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone is O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCCc2occc2C1.

What is the InChIKey of 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

The InChIKey is OQYDTEXERZXLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)16-5-1-8-24-18(16)25-9-2-4-15(13-25)19(27)26-10-3-6-17-14(12-26)7-11-28-17/h1,5,7-8,11,15H,2-4,6,9-10,12-13H2.

What are the key properties of 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone has a molecular weight of 393.41 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone is sourced from PubChem (CID 126813338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).