[3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H36F3N3O — CID 23533496

About [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 23533496) has the molecular formula C25H36F3N3O and a molecular weight of 451.58 g/mol. Its IUPAC name is [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 23533496
• Molecular Formula: C25H36F3N3O
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.28
• IUPAC Name: [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: CC1CCCCC1NC1CCC(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
• InChI: InChI=1S/C25H36F3N3O/c1-16(2)24(10-8-20(13-24)30-21-7-5-4-6-17(21)3)23(32)31-11-9-22-18(15-31)12-19(14-29-22)25(26,27)28/h12,14,16-17,20-21,30H,4-11,13,15H2,1-3H3
• InChIKey: RTTHQCFPTLPBDA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 23533496) is [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CC1CCCCC1NC1CCC(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.

What is the InChIKey of [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is RTTHQCFPTLPBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N3O/c1-16(2)24(10-8-20(13-24)30-21-7-5-4-6-17(21)3)23(32)31-11-9-22-18(15-31)12-19(14-29-22)25(26,27)28/h12,14,16-17,20-21,30H,4-11,13,15H2,1-3H3.

What are the key properties of [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 451.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 23533496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).