tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate

C23H25F4N3O2 — CID 145136331

About tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate

tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate (PubChem CID 145136331) has the molecular formula C23H25F4N3O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate
• PubChem CID: 145136331
• Molecular Formula: C23H25F4N3O2
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.19
• IUPAC Name: tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate
• SMILES: CC1Cc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)/C=C\C1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25F4N3O2/c1-13-7-15-8-16(17-11-29-21(30-12-17)23(25,26)27)10-28-20(15)18(24)6-5-14(13)9-19(31)32-22(2,3)4/h5-6,8,10-14,18H,7,9H2,1-4H3/b6-5-
• InChIKey: RXZSLEOLWVYQQT-WAYWQWQTSA-N
• XLogP: 5.66
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate?

The IUPAC name of tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate (CID 145136331) is tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate?

The canonical SMILES for tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate is CC1Cc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)/C=C\C1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate?

The InChIKey is RXZSLEOLWVYQQT-WAYWQWQTSA-N. The full InChI is InChI=1S/C23H25F4N3O2/c1-13-7-15-8-16(17-11-29-21(30-12-17)23(25,26)27)10-28-20(15)18(24)6-5-14(13)9-19(31)32-22(2,3)4/h5-6,8,10-14,18H,7,9H2,1-4H3/b6-5-.

What are the key properties of tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate?

tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate has a molecular weight of 451.46 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(8E)-10-fluoro-6-methyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-5,6,7,10-tetrahydrocycloocta[b]pyridin-7-yl]acetate is sourced from PubChem (CID 145136331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).