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

C20H17F3N2O3 — CID 155214266

IUPACN-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
SMILESC[C@H](CO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O3/c1-12(11-26)25-18(27)14-2-7-17-13(10-14)8-9-24-19(17)28-16-5-3-15(4-6-16)20(21,22)23/h2-10,12,26H,11H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyFBCLWOMQCREGJF-GFCCVEGCSA-N
MW390.36 g/mol
LogP4.16
Rot. Bonds5

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

N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide (PubChem CID 155214266) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
PubChem CID155214266
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
SMILESC[C@H](CO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O3/c1-12(11-26)25-18(27)14-2-7-17-13(10-14)8-9-24-19(17)28-16-5-3-15(4-6-16)20(21,22)23/h2-10,12,26H,11H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyFBCLWOMQCREGJF-GFCCVEGCSA-N
XLogP4.16
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide with MolForge

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Related Compounds

Zimlovisertib
CID 118414016
1-(((2S,3S,4S)-4-Fluoro-3-methyl-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide
CID 118414536
N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
(S)-7-methoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414336
(S)-7-ethoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414397
(S)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414671
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide (CID 155214266) is N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide is C[C@H](CO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
The InChIKey is FBCLWOMQCREGJF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-12(11-26)25-18(27)14-2-7-17-13(10-14)8-9-24-19(17)28-16-5-3-15(4-6-16)20(21,22)23/h2-10,12,26H,11H2,1H3,(H,25,27)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide?
N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide has a molecular weight of 390.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 155214266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).