N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide

C29H24ClF6N5O3 — CID 171065896

IUPACN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc2c(c1)nc(NCCOCCCCN(Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)C(F)(F)F)c1ccncc12
InChIInChI=1S/C29H24ClF6N5O3/c30-23-13-19(4-6-25(23)44-29(34,35)36)17-41(27(42)28(31,32)33)10-1-2-11-43-12-9-39-26-21-7-8-38-16-22(21)20-5-3-18(15-37)14-24(20)40-26/h3-8,13-14,16H,1-2,9-12,17H2,(H,39,40)
InChIKeyKEJLXJYQBRUHCD-UHFFFAOYSA-N
MW639.98 g/mol
LogP7.01
Rot. Bonds12

About N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide

N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide (PubChem CID 171065896) has the molecular formula C29H24ClF6N5O3 and a molecular weight of 639.98 g/mol. Its IUPAC name is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide
PubChem CID171065896
Molecular FormulaC29H24ClF6N5O3
Molecular Weight639.98 g/mol
Exact Mass639.15
IUPAC NameN-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc2c(c1)nc(NCCOCCCCN(Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)C(F)(F)F)c1ccncc12
InChIInChI=1S/C29H24ClF6N5O3/c30-23-13-19(4-6-25(23)44-29(34,35)36)17-41(27(42)28(31,32)33)10-1-2-11-43-12-9-39-26-21-7-8-38-16-22(21)20-5-3-18(15-37)14-24(20)40-26/h3-8,13-14,16H,1-2,9-12,17H2,(H,39,40)
InChIKeyKEJLXJYQBRUHCD-UHFFFAOYSA-N
XLogP7.01
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.98
LogP ≤ 57.01
H-Bond Donors ≤ 51
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 N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide (CID 171065896) is N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide is N#Cc1ccc2c(c1)nc(NCCOCCCCN(Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)C(F)(F)F)c1ccncc12.
What is the InChIKey of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is KEJLXJYQBRUHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF6N5O3/c30-23-13-19(4-6-25(23)44-29(34,35)36)17-41(27(42)28(31,32)33)10-1-2-11-43-12-9-39-26-21-7-8-38-16-22(21)20-5-3-18(15-37)14-24(20)40-26/h3-8,13-14,16H,1-2,9-12,17H2,(H,39,40).
What are the key properties of N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 639.98 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171065896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).