3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide

C25H21F3N2O3 — CID 167037857

IUPAC3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide
SMILESNC(=O)CCc1cccc(OC2=CC=C(Oc3cccc4ccncc34)CC2C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)21-14-19(32-22-6-2-4-17-11-12-30-15-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(29)31/h1-6,8-9,11-13,15,21H,7,10,14H2,(H2,29,31)
InChIKeyIJAORLUEHIXZEH-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.46
Rot. Bonds7

About 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide

3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide (PubChem CID 167037857) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide.

Molecular Properties

Compound Name3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide
PubChem CID167037857
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide
SMILESNC(=O)CCc1cccc(OC2=CC=C(Oc3cccc4ccncc34)CC2C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)21-14-19(32-22-6-2-4-17-11-12-30-15-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(29)31/h1-6,8-9,11-13,15,21H,7,10,14H2,(H2,29,31)
InChIKeyIJAORLUEHIXZEH-UHFFFAOYSA-N
XLogP5.46
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
CID 161270786
3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
CID 103133503
3-isoquinolin-5-ylpropanamide
CID 82578287
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
4-[3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]phenoxy]pyridine-2-carboxamide
CID 11683382
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 91814361
isoquinolin-8-ylurea
CID 67363282
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
3-(isoquinolin-5-yloxymethyl)benzoic acid
CID 12902801

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide?
The IUPAC name of 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide (CID 167037857) is 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide.
What is the SMILES notation for 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide?
The canonical SMILES for 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide is NC(=O)CCc1cccc(OC2=CC=C(Oc3cccc4ccncc34)CC2C(F)(F)F)c1.
What is the InChIKey of 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide?
The InChIKey is IJAORLUEHIXZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-25(27,28)21-14-19(32-22-6-2-4-17-11-12-30-15-20(17)22)8-9-23(21)33-18-5-1-3-16(13-18)7-10-24(29)31/h1-6,8-9,11-13,15,21H,7,10,14H2,(H2,29,31).
What are the key properties of 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide?
3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide has a molecular weight of 454.45 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-isoquinolin-8-yloxy-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyphenyl]propanamide is sourced from PubChem (CID 167037857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).