tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate

C34H43F3N6O3 — CID 146386783

About tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 146386783) has the molecular formula C34H43F3N6O3 and a molecular weight of 640.75 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 146386783
• Molecular Formula: C34H43F3N6O3
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.33
• IUPAC Name: tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C34H43F3N6O3/c1-33(2,3)46-32(45)43-18-11-24(12-19-43)40-31(44)23-8-9-25(27(20-23)34(35,36)37)30-21-29(26-22-38-14-10-28(26)41-30)39-13-7-17-42-15-5-4-6-16-42/h8-10,14,20-22,24H,4-7,11-13,15-19H2,1-3H3,(H,39,41)(H,40,44)
• InChIKey: QNZDPUIZQBHIEE-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate (CID 146386783) is tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)c(C(F)(F)F)c2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?

The InChIKey is QNZDPUIZQBHIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N6O3/c1-33(2,3)46-32(45)43-18-11-24(12-19-43)40-31(44)23-8-9-25(27(20-23)34(35,36)37)30-21-29(26-22-38-14-10-28(26)41-30)39-13-7-17-42-15-5-4-6-16-42/h8-10,14,20-22,24H,4-7,11-13,15-19H2,1-3H3,(H,39,41)(H,40,44).

What are the key properties of tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 640.75 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146386783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).