5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C27H24ClF3N8O2 — CID 171066179

IUPAC5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCc1n[nH]c(CCNCc3ccc(OC(F)(F)F)c(Cl)c3)n1)c1ccncc12
InChIInChI=1S/C27H24ClF3N8O2/c28-20-11-15(1-4-22(20)41-27(29,30)31)13-33-9-6-23-37-24(39-38-23)7-10-35-26-18-5-8-34-14-19(18)17-3-2-16(25(32)40)12-21(17)36-26/h1-5,8,11-12,14,33H,6-7,9-10,13H2,(H2,32,40)(H,35,36)(H,37,38,39)
InChIKeyOMGALOWRFINNPU-UHFFFAOYSA-N
MW584.99 g/mol
LogP4.54
Rot. Bonds11

About 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066179) has the molecular formula C27H24ClF3N8O2 and a molecular weight of 584.99 g/mol. Its IUPAC name is 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066179
Molecular FormulaC27H24ClF3N8O2
Molecular Weight584.99 g/mol
Exact Mass584.17
IUPAC Name5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCc1n[nH]c(CCNCc3ccc(OC(F)(F)F)c(Cl)c3)n1)c1ccncc12
InChIInChI=1S/C27H24ClF3N8O2/c28-20-11-15(1-4-22(20)41-27(29,30)31)13-33-9-6-23-37-24(39-38-23)7-10-35-26-18-5-8-34-14-19(18)17-3-2-16(25(32)40)12-21(17)36-26/h1-5,8,11-12,14,33H,6-7,9-10,13H2,(H2,32,40)(H,35,36)(H,37,38,39)
InChIKeyOMGALOWRFINNPU-UHFFFAOYSA-N
XLogP4.54
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.99
LogP ≤ 54.54
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-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066179) is 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCc1n[nH]c(CCNCc3ccc(OC(F)(F)F)c(Cl)c3)n1)c1ccncc12.
What is the InChIKey of 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is OMGALOWRFINNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N8O2/c28-20-11-15(1-4-22(20)41-27(29,30)31)13-33-9-6-23-37-24(39-38-23)7-10-35-26-18-5-8-34-14-19(18)17-3-2-16(25(32)40)12-21(17)36-26/h1-5,8,11-12,14,33H,6-7,9-10,13H2,(H2,32,40)(H,35,36)(H,37,38,39).
What are the key properties of 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 584.99 g/mol, XLogP of 4.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).