N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide

C50H40F4N4O6 — CID 91464298

IUPACN-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide
SMILESCC(F)(F)Oc1cccc(NC(=O)c2cccc(OCc3cncc4ccccc34)c2)c1.CC(F)(F)Oc1cccc(NC(=O)c2cccc(OCc3cncc4ccccc34)c2)c1
InChIInChI=1S/2C25H20F2N2O3/c2*1-25(26,27)32-22-10-5-8-20(13-22)29-24(30)17-7-4-9-21(12-17)31-16-19-15-28-14-18-6-2-3-11-23(18)19/h2*2-15H,16H2,1H3,(H,29,30)
InChIKeyKEJMFWAFKLBXEL-UHFFFAOYSA-N
MW868.88 g/mol
LogP12.12
Rot. Bonds14

About N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide

N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide (PubChem CID 91464298) has the molecular formula C50H40F4N4O6 and a molecular weight of 868.88 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide
PubChem CID91464298
Molecular FormulaC50H40F4N4O6
Molecular Weight868.88 g/mol
Exact Mass868.29
IUPAC NameN-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide
SMILESCC(F)(F)Oc1cccc(NC(=O)c2cccc(OCc3cncc4ccccc34)c2)c1.CC(F)(F)Oc1cccc(NC(=O)c2cccc(OCc3cncc4ccccc34)c2)c1
InChIInChI=1S/2C25H20F2N2O3/c2*1-25(26,27)32-22-10-5-8-20(13-22)29-24(30)17-7-4-9-21(12-17)31-16-19-15-28-14-18-6-2-3-11-23(18)19/h2*2-15H,16H2,1H3,(H,29,30)
InChIKeyKEJMFWAFKLBXEL-UHFFFAOYSA-N
XLogP12.12
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.88
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
CID 71697462
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 71697463
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 71697464
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 71697465
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
CID 71697567
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 71697568
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 71697671
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 71697673
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
CID 71697781
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 71697782

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide?
The IUPAC name of N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide (CID 91464298) is N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide?
The canonical SMILES for N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide is CC(F)(F)Oc1cccc(NC(=O)c2cccc(OCc3cncc4ccccc34)c2)c1.CC(F)(F)Oc1cccc(NC(=O)c2cccc(OCc3cncc4ccccc34)c2)c1.
What is the InChIKey of N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide?
The InChIKey is KEJMFWAFKLBXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H20F2N2O3/c2*1-25(26,27)32-22-10-5-8-20(13-22)29-24(30)17-7-4-9-21(12-17)31-16-19-15-28-14-18-6-2-3-11-23(18)19/h2*2-15H,16H2,1H3,(H,29,30).
What are the key properties of N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide?
N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide has a molecular weight of 868.88 g/mol, XLogP of 12.12, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethoxy)phenyl]-3-(isoquinolin-4-ylmethoxy)benzamide is sourced from PubChem (CID 91464298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).