tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C25H27ClF3N5O3 — CID 86714222

About tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 86714222) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 86714222
• Molecular Formula: C25H27ClF3N5O3
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.18
• IUPAC Name: tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)nc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H27ClF3N5O3/c1-24(2,3)37-23(36)34-10-8-33(9-11-34)19-6-4-16(12-17(19)25(27,28)29)31-21-15(14-35)13-30-18-5-7-20(26)32-22(18)21/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,31)
• InChIKey: GFKWAZZGOUMXKR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 86714222) is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)nc34)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is GFKWAZZGOUMXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c1-24(2,3)37-23(36)34-10-8-33(9-11-34)19-6-4-16(12-17(19)25(27,28)29)31-21-15(14-35)13-30-18-5-7-20(26)32-22(18)21/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,31).

What are the key properties of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 537.97 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86714222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).