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

C28H36F3N5O — CID 155347507

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

2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide (PubChem CID 155347507) has the molecular formula C28H36F3N5O and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide.

Molecular Properties

• Compound Name: 2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide
• PubChem CID: 155347507
• Molecular Formula: C28H36F3N5O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.29
• IUPAC Name: 2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide
• SMILES: Cc1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)cn1
• InChI: InChI=1S/C28H36F3N5O/c1-20-32-18-23(19-33-20)16-27(37)34-17-22-4-2-21(3-5-22)9-13-36-14-10-24-6-7-25(8-12-28(29,30)31)35-26(24)11-15-36/h6-7,17-19,21-22H,2-5,8-16H2,1H3/b34-17+
• InChIKey: FQIFJMAITAOMHA-KVAAJVFYSA-N
• XLogP: 5.11
• TPSA: 71.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide (CID 155347507) is 2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide.

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

The canonical SMILES for 2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide is Cc1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)cn1.

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

The InChIKey is FQIFJMAITAOMHA-KVAAJVFYSA-N. The full InChI is InChI=1S/C28H36F3N5O/c1-20-32-18-23(19-33-20)16-27(37)34-17-22-4-2-21(3-5-22)9-13-36-14-10-24-6-7-25(8-12-28(29,30)31)35-26(24)11-15-36/h6-7,17-19,21-22H,2-5,8-16H2,1H3/b34-17+.

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

2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide has a molecular weight of 515.62 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide is sourced from PubChem (CID 155347507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).