5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

C28H26F5N3O5 — CID 171066589

About 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066589) has the molecular formula C28H26F5N3O5 and a molecular weight of 579.52 g/mol. Its IUPAC name is 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 171066589
• Molecular Formula: C28H26F5N3O5
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.18
• IUPAC Name: 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: C[C@@H](CCCOCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)NCc1cc(F)c(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C28H26F5N3O5/c1-16(35-14-17-11-22(29)25(23(30)12-17)41-28(31,32)33)3-2-8-39-9-10-40-26-20-6-7-34-15-21(20)19-5-4-18(27(37)38)13-24(19)36-26/h4-7,11-13,15-16,35H,2-3,8-10,14H2,1H3,(H,37,38)/t16-/m0/s1
• InChIKey: YYDDKIXKKVBLQS-INIZCTEOSA-N
• XLogP: 6.01
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
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-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066589) is 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

What is the SMILES notation for 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The canonical SMILES for 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is C[C@@H](CCCOCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)NCc1cc(F)c(OC(F)(F)F)c(F)c1.

What is the InChIKey of 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The InChIKey is YYDDKIXKKVBLQS-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26F5N3O5/c1-16(35-14-17-11-22(29)25(23(30)12-17)41-28(31,32)33)3-2-8-39-9-10-40-26-20-6-7-34-15-21(20)19-5-4-18(27(37)38)13-24(19)36-26/h4-7,11-13,15-16,35H,2-3,8-10,14H2,1H3,(H,37,38)/t16-/m0/s1.

What are the key properties of 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?

5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 579.52 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(4S)-4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]pentoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).