N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide

C25H34F5N3O2 — CID 145451469

About N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide

N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide (PubChem CID 145451469) has the molecular formula C25H34F5N3O2 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide
• PubChem CID: 145451469
• Molecular Formula: C25H34F5N3O2
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.26
• IUPAC Name: N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide
• SMILES: CC(F)(F)COc1ccc2c(n1)CCN(CCC1CCC(/C=N/C(=O)CCC(F)(F)F)CC1)CC2
• InChI: InChI=1S/C25H34F5N3O2/c1-24(26,27)17-35-23-7-6-20-10-14-33(15-11-21(20)32-23)13-9-18-2-4-19(5-3-18)16-31-22(34)8-12-25(28,29)30/h6-7,16,18-19H,2-5,8-15,17H2,1H3/b31-16+
• InChIKey: CIZAVFVEYKNOAF-WCMJOSRZSA-N
• XLogP: 5.65
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide?

The IUPAC name of N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide (CID 145451469) is N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide.

What is the SMILES notation for N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide?

The canonical SMILES for N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide is CC(F)(F)COc1ccc2c(n1)CCN(CCC1CCC(/C=N/C(=O)CCC(F)(F)F)CC1)CC2.

What is the InChIKey of N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide?

The InChIKey is CIZAVFVEYKNOAF-WCMJOSRZSA-N. The full InChI is InChI=1S/C25H34F5N3O2/c1-24(26,27)17-35-23-7-6-20-10-14-33(15-11-21(20)32-23)13-9-18-2-4-19(5-3-18)16-31-22(34)8-12-25(28,29)30/h6-7,16,18-19H,2-5,8-15,17H2,1H3/b31-16+.

What are the key properties of N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide?

N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide has a molecular weight of 503.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 145451469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).