N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide

C20H17F3N2O2 — CID 155214211

IUPACN-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O2/c1-12(2)25-18(26)14-3-8-17-13(11-14)9-10-24-19(17)27-16-6-4-15(5-7-16)20(21,22)23/h3-12H,1-2H3,(H,25,26)
InChIKeyWENNJPWZUVFYPN-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.18
Rot. Bonds4

About N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide

N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide (PubChem CID 155214211) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
PubChem CID155214211
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC NameN-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O2/c1-12(2)25-18(26)14-3-8-17-13(11-14)9-10-24-19(17)27-16-6-4-15(5-7-16)20(21,22)23/h3-12H,1-2H3,(H,25,26)
InChIKeyWENNJPWZUVFYPN-UHFFFAOYSA-N
XLogP5.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide (CID 155214211) is N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide is CC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.
What is the InChIKey of N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The InChIKey is WENNJPWZUVFYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-12(2)25-18(26)14-3-8-17-13(11-14)9-10-24-19(17)27-16-6-4-15(5-7-16)20(21,22)23/h3-12H,1-2H3,(H,25,26).
What are the key properties of N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide has a molecular weight of 374.36 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 155214211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).