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

C27H27ClF3N5O2 — CID 164914967

IUPAC5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H27ClF3N5O2/c28-23-13-17(3-6-22(23)27(29,30)31)15-33-8-1-2-11-38-12-10-35-26-20-7-9-34-16-21(20)19-5-4-18(25(32)37)14-24(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36)
InChIKeyBXPGHMIGIJEWJO-UHFFFAOYSA-N
MW545.99 g/mol
LogP5.55
Rot. Bonds12

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

5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164914967) has the molecular formula C27H27ClF3N5O2 and a molecular weight of 545.99 g/mol. Its IUPAC name is 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164914967
Molecular FormulaC27H27ClF3N5O2
Molecular Weight545.99 g/mol
Exact Mass545.18
IUPAC Name5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H27ClF3N5O2/c28-23-13-17(3-6-22(23)27(29,30)31)15-33-8-1-2-11-38-12-10-35-26-20-7-9-34-16-21(20)19-5-4-18(25(32)37)14-24(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36)
InChIKeyBXPGHMIGIJEWJO-UHFFFAOYSA-N
XLogP5.55
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.99
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

US11866436, Example 3
CID 164915267
5-(3-chloroanilino)-N-(2-morpholin-4-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57876932
N-(2-aminoethyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57877024
CK2 Inhibitor 2
CID 156621381
2,2-Difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861578
2-Fluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861591
Methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate
CID 156861592
US11866436, Example 9
CID 164915010
US11866436, Example 2
CID 164915120
5-[(3-chlorophenyl)amino]-Benzo[c]-2,6-naphthyridine-8-carboxamide
CID 50942630
5-(3-chloroanilino)-N-(2-methoxyethyl)benzo[c][2,6]naphthyridine-7-carboxamide
CID 57400788
5-[2-(3-Chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664131

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164914967) is 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(C(F)(F)F)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is BXPGHMIGIJEWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2/c28-23-13-17(3-6-22(23)27(29,30)31)15-33-8-1-2-11-38-12-10-35-26-20-7-9-34-16-21(20)19-5-4-18(25(32)37)14-24(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36).
What are the key properties of 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 545.99 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164914967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).