5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide

C27H26ClF3N6O3 — CID 171066189

About 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066189) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171066189
• Molecular Formula: C27H26ClF3N6O3
• Molecular Weight: 574.99 g/mol
• Exact Mass: 574.17
• IUPAC Name: 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCCC(=O)NCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C27H26ClF3N6O3/c28-21-12-16(3-6-23(21)40-27(29,30)31)14-34-10-11-35-24(38)2-1-8-36-26-19-7-9-33-15-20(19)18-5-4-17(25(32)39)13-22(18)37-26/h3-7,9,12-13,15,34H,1-2,8,10-11,14H2,(H2,32,39)(H,35,38)(H,36,37)
• InChIKey: YOLWIHZJLYOOGN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.99
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
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-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066189) is 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCCC(=O)NCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12.

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

The InChIKey is YOLWIHZJLYOOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c28-21-12-16(3-6-23(21)40-27(29,30)31)14-34-10-11-35-24(38)2-1-8-36-26-19-7-9-33-15-20(19)18-5-4-17(25(32)39)13-22(18)37-26/h3-7,9,12-13,15,34H,1-2,8,10-11,14H2,(H2,32,39)(H,35,38)(H,36,37).

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

5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 574.99 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethylamino]-4-oxobutyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).