N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide

C19H22F3N3O2 — CID 163876725

IUPACN-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCc1cc2ccc(CNC(=O)C(F)(F)F)c(NC3CCOCC3)c2cn1
InChIInChI=1S/C19H22F3N3O2/c1-2-14-9-12-3-4-13(10-24-18(26)19(20,21)22)17(16(12)11-23-14)25-15-5-7-27-8-6-15/h3-4,9,11,15,25H,2,5-8,10H2,1H3,(H,24,26)
InChIKeyPPNJKXVQKFKACT-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.57
Rot. Bonds5

About N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide

N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 163876725) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID163876725
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC NameN-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCc1cc2ccc(CNC(=O)C(F)(F)F)c(NC3CCOCC3)c2cn1
InChIInChI=1S/C19H22F3N3O2/c1-2-14-9-12-3-4-13(10-24-18(26)19(20,21)22)17(16(12)11-23-14)25-15-5-7-27-8-6-15/h3-4,9,11,15,25H,2,5-8,10H2,1H3,(H,24,26)
InChIKeyPPNJKXVQKFKACT-UHFFFAOYSA-N
XLogP3.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-N-cyclopropyl-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidine-1-carboxamide
CID 134242384
N-[1-[4-(2-quinolin-5-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634808
N-(3-morpholin-4-ylpropyl)-7-(trifluoromethyl)quinolin-4-amine
CID 46933780
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)piperazin-1-yl)ethan-1-one
CID 169683357
US20250042857, Example A-99
CID 169683374
US20250042857, Example A-100
CID 169683375
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 169683465
(4-(4-(((R)-1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)piperazin-1-yl)((S)-tetrahydrofuran-3-yl)methanone
CID 171658301
N-((R)-1-(4-(((R)-1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)pyrrolidin-3-yl)acetamide
CID 171658302
N-((S)-1-(4-(((R)-1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)pyrrolidin-3-yl)acetamide
CID 171658313
(R)-(4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperazin-1-yl)(oxetan-3-yl)methanone
CID 171658320
(R)-1-(4-fluoro-4-(4-((1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)-2-methylpropan-1-one
CID 171658324

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide (CID 163876725) is N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide is CCc1cc2ccc(CNC(=O)C(F)(F)F)c(NC3CCOCC3)c2cn1.
What is the InChIKey of N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is PPNJKXVQKFKACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-2-14-9-12-3-4-13(10-24-18(26)19(20,21)22)17(16(12)11-23-14)25-15-5-7-27-8-6-15/h3-4,9,11,15,25H,2,5-8,10H2,1H3,(H,24,26).
What are the key properties of N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 381.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-8-(oxan-4-ylamino)isoquinolin-7-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 163876725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).