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

C28H29F3N6O4 — CID 164915043

IUPAC5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O4/c29-28(30,31)41-20-12-17(11-19(13-20)26(33)39)15-34-6-1-2-9-40-10-8-36-27-22-5-7-35-16-23(22)21-4-3-18(25(32)38)14-24(21)37-27/h3-5,7,11-14,16,34H,1-2,6,8-10,15H2,(H2,32,38)(H2,33,39)(H,36,37)
InChIKeyBYUOTROFDJYVHI-UHFFFAOYSA-N
MW570.57 g/mol
LogP3.88
Rot. Bonds14

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

5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915043) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915043
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O4/c29-28(30,31)41-20-12-17(11-19(13-20)26(33)39)15-34-6-1-2-9-40-10-8-36-27-22-5-7-35-16-23(22)21-4-3-18(25(32)38)14-24(21)37-27/h3-5,7,11-14,16,34H,1-2,6,8-10,15H2,(H2,32,38)(H2,33,39)(H,36,37)
InChIKeyBYUOTROFDJYVHI-UHFFFAOYSA-N
XLogP3.88
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915043) is 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.
What is the InChIKey of 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is BYUOTROFDJYVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c29-28(30,31)41-20-12-17(11-19(13-20)26(33)39)15-34-6-1-2-9-40-10-8-36-27-22-5-7-35-16-23(22)21-4-3-18(25(32)38)14-24(21)37-27/h3-5,7,11-14,16,34H,1-2,6,8-10,15H2,(H2,32,38)(H2,33,39)(H,36,37).
What are the key properties of 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 3.88, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-carbamoyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).