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

C27H26ClF3N6O3 — CID 171066170

IUPAC5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCC(=O)NCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H26ClF3N6O3/c28-21-12-16(2-5-23(21)40-27(29,30)31)14-33-8-1-9-35-24(38)7-11-36-26-19-6-10-34-15-20(19)18-4-3-17(25(32)39)13-22(18)37-26/h2-6,10,12-13,15,33H,1,7-9,11,14H2,(H2,32,39)(H,35,38)(H,36,37)
InChIKeyOMJQPNPIBCZGKB-UHFFFAOYSA-N
MW574.99 g/mol
LogP4.53
Rot. Bonds12

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

5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066170) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is 5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066170
Molecular FormulaC27H26ClF3N6O3
Molecular Weight574.99 g/mol
Exact Mass574.17
IUPAC Name5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCC(=O)NCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C27H26ClF3N6O3/c28-21-12-16(2-5-23(21)40-27(29,30)31)14-33-8-1-9-35-24(38)7-11-36-26-19-6-10-34-15-20(19)18-4-3-17(25(32)39)13-22(18)37-26/h2-6,10,12-13,15,33H,1,7-9,11,14H2,(H2,32,39)(H,35,38)(H,36,37)
InChIKeyOMJQPNPIBCZGKB-UHFFFAOYSA-N
XLogP4.53
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.99
LogP ≤ 54.53
H-Bond Donors ≤ 54
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-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066170) is 5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCC(=O)NCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is OMJQPNPIBCZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c28-21-12-16(2-5-23(21)40-27(29,30)31)14-33-8-1-9-35-24(38)7-11-36-26-19-6-10-34-15-20(19)18-4-3-17(25(32)39)13-22(18)37-26/h2-6,10,12-13,15,33H,1,7-9,11,14H2,(H2,32,39)(H,35,38)(H,36,37).
What are the key properties of 5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]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-[[3-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]propylamino]-3-oxopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).