ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate

C25H34F3N3O3 — CID 142826586

About ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate

ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate (PubChem CID 142826586) has the molecular formula C25H34F3N3O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate
• PubChem CID: 142826586
• Molecular Formula: C25H34F3N3O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.26
• IUPAC Name: ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate
• SMILES: CCOC(=O)C1CCCC(NC2CCC(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)CC1
• InChI: InChI=1S/C25H34F3N3O3/c1-2-34-24(33)16-4-3-5-20(8-6-16)30-21-9-7-17(13-21)23(32)31-11-10-22-18(15-31)12-19(14-29-22)25(26,27)28/h12,14,16-17,20-21,30H,2-11,13,15H2,1H3
• InChIKey: IWZKWOYWEKRDHW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate?

The IUPAC name of ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate (CID 142826586) is ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate?

The canonical SMILES for ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate is CCOC(=O)C1CCCC(NC2CCC(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)CC1.

What is the InChIKey of ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate?

The InChIKey is IWZKWOYWEKRDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N3O3/c1-2-34-24(33)16-4-3-5-20(8-6-16)30-21-9-7-17(13-21)23(32)31-11-10-22-18(15-31)12-19(14-29-22)25(26,27)28/h12,14,16-17,20-21,30H,2-11,13,15H2,1H3.

What are the key properties of ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate?

ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 142826586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).