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

C27H27ClF3N5O3 — CID 164915267

IUPAC5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H27ClF3N5O3/c28-22-13-17(3-6-24(22)39-27(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)14-23(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36)
InChIKeyKFSMADUCMQUOPB-UHFFFAOYSA-N
MW561.99 g/mol
LogP5.43
Rot. Bonds13

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

5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915267) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915267
Molecular FormulaC27H27ClF3N5O3
Molecular Weight561.99 g/mol
Exact Mass561.18
IUPAC Name5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H27ClF3N5O3/c28-22-13-17(3-6-24(22)39-27(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)14-23(19)36-26/h3-7,9,13-14,16,33H,1-2,8,10-12,15H2,(H2,32,37)(H,35,36)
InChIKeyKFSMADUCMQUOPB-UHFFFAOYSA-N
XLogP5.43
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915267) is 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is KFSMADUCMQUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c28-22-13-17(3-6-24(22)39-27(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)14-23(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-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 561.99 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).