N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide

C20H15F3N2O2 — CID 129305218

IUPACN-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc(Oc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C20H15F3N2O2/c1-2-18(26)24-11-13-12-25-19(17-6-4-3-5-16(13)17)27-15-9-7-14(8-10-15)20(21,22)23/h2-10,12H,1,11H2,(H,24,26)
InChIKeyITEAQUHZDIIYRC-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.85
Rot. Bonds5

About N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide

N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide (PubChem CID 129305218) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide
PubChem CID129305218
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC NameN-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc(Oc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C20H15F3N2O2/c1-2-18(26)24-11-13-12-25-19(17-6-4-3-5-16(13)17)27-15-9-7-14(8-10-15)20(21,22)23/h2-10,12H,1,11H2,(H,24,26)
InChIKeyITEAQUHZDIIYRC-UHFFFAOYSA-N
XLogP4.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methyl]prop-2-enamide
CID 129305263
N-[(1-phenoxyisoquinolin-4-yl)methyl]ethanamine
CID 106777404
3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide
CID 175404443
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
N-[4-phenoxy-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 166414376
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid
CID 46701944
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916
N-[[1-[4-(trifluoromethyl)phenyl]indol-2-yl]methyl]prop-2-enamide
CID 168830334
N-[[2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-1,3-benzoxazol-7-yl]methyl]prop-2-enamide
CID 151828050

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide (CID 129305218) is N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cnc(Oc2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide?
The InChIKey is ITEAQUHZDIIYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c1-2-18(26)24-11-13-12-25-19(17-6-4-3-5-16(13)17)27-15-9-7-14(8-10-15)20(21,22)23/h2-10,12H,1,11H2,(H,24,26).
What are the key properties of N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide?
N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide has a molecular weight of 372.35 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(trifluoromethyl)phenoxy]isoquinolin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 129305218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).