5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide

C29H31ClF3N5O3 — CID 164915294

About 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915294) has the molecular formula C29H31ClF3N5O3 and a molecular weight of 590.05 g/mol. Its IUPAC name is 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915294
• Molecular Formula: C29H31ClF3N5O3
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.21
• IUPAC Name: 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: CC(C)(COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(N)=O)ccc2c2cnccc12
• InChI: InChI=1S/C29H31ClF3N5O3/c1-28(2,17-40-12-4-3-10-35-15-18-5-8-25(23(30)13-18)41-29(31,32)33)38-27-21-9-11-36-16-22(21)20-7-6-19(26(34)39)14-24(20)37-27/h5-9,11,13-14,16,35H,3-4,10,12,15,17H2,1-2H3,(H2,34,39)(H,37,38)
• InChIKey: HBMHNAPZOMEESB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 111.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915294) is 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide is CC(C)(COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc1nc2cc(C(N)=O)ccc2c2cnccc12.

What is the InChIKey of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is HBMHNAPZOMEESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O3/c1-28(2,17-40-12-4-3-10-35-15-18-5-8-25(23(30)13-18)41-29(31,32)33)38-27-21-9-11-36-16-22(21)20-7-6-19(26(34)39)14-24(20)37-27/h5-9,11,13-14,16,35H,3-4,10,12,15,17H2,1-2H3,(H2,34,39)(H,37,38).

What are the key properties of 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 590.05 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]-2-methylpropan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).