N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

C27H26ClF3N8O2 — CID 171065946

IUPACN-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESFC(F)(F)Oc1ccc(CNCCCCOCCNc2nc3cc(-c4nn[nH]n4)ccc3c3cnccc23)cc1Cl
InChIInChI=1S/C27H26ClF3N8O2/c28-22-13-17(3-6-24(22)41-27(29,30)31)15-32-8-1-2-11-40-12-10-34-26-20-7-9-33-16-21(20)19-5-4-18(14-23(19)35-26)25-36-38-39-37-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,34,35)(H,36,37,38,39)
InChIKeyMABJWVMAAIFKME-UHFFFAOYSA-N
MW587.01 g/mol
LogP5.51
Rot. Bonds13

About N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 171065946) has the molecular formula C27H26ClF3N8O2 and a molecular weight of 587.01 g/mol. Its IUPAC name is N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound NameN-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
PubChem CID171065946
Molecular FormulaC27H26ClF3N8O2
Molecular Weight587.01 g/mol
Exact Mass586.18
IUPAC NameN-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESFC(F)(F)Oc1ccc(CNCCCCOCCNc2nc3cc(-c4nn[nH]n4)ccc3c3cnccc23)cc1Cl
InChIInChI=1S/C27H26ClF3N8O2/c28-22-13-17(3-6-24(22)41-27(29,30)31)15-32-8-1-2-11-40-12-10-34-26-20-7-9-33-16-21(20)19-5-4-18(14-23(19)35-26)25-36-38-39-37-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,34,35)(H,36,37,38,39)
InChIKeyMABJWVMAAIFKME-UHFFFAOYSA-N
XLogP5.51
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.01
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 171065946) is N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is FC(F)(F)Oc1ccc(CNCCCCOCCNc2nc3cc(-c4nn[nH]n4)ccc3c3cnccc23)cc1Cl.
What is the InChIKey of N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is MABJWVMAAIFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N8O2/c28-22-13-17(3-6-24(22)41-27(29,30)31)15-32-8-1-2-11-40-12-10-34-26-20-7-9-33-16-21(20)19-5-4-18(14-23(19)35-26)25-36-38-39-37-25/h3-7,9,13-14,16,32H,1-2,8,10-12,15H2,(H,34,35)(H,36,37,38,39).
What are the key properties of N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 587.01 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 171065946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).