3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide

C19H16F3N3O — CID 127028822

IUPAC3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)15-4-1-12(2-5-15)17(10-23)18(26)25-16-6-3-14-11-24-8-7-13(14)9-16/h1-9,11,17H,10,23H2,(H,25,26)
InChIKeyWTVOQTHARGMOJR-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.93
Rot. Bonds4

About 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide

3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 127028822) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID127028822
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)15-4-1-12(2-5-15)17(10-23)18(26)25-16-6-3-14-11-24-8-7-13(14)9-16/h1-9,11,17H,10,23H2,(H,25,26)
InChIKeyWTVOQTHARGMOJR-UHFFFAOYSA-N
XLogP3.93
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

A-425619
CID 8068410
AR-13324 M1 metabolite
CID 134128281
4-methyl-3-(2-(quinolin-3-yl)ethynyl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 16109040
6-Isoquinolin-4-yl-3,4-dihydroquinolin-2(1H)-one
CID 25147692
2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide
CID 57519544
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550
1-Isoquinolin-5-yl-3-{1-[4-(trifluoromethyl)phenyl]ethyl}urea
CID 10473617
3-{Cyclopropyl[4-(trifluoromethyl)phenyl]methyl}-1-isoquinolin-5-ylurea
CID 11257635
1-Isoquinolin-5-yl-3-{2-[4-(trifluoromethyl)phenyl]propan-2-yl}urea
CID 22032616
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 42639933
3-Amino-n-(isoquinolin-6-yl)-2-phenylpropanamide
CID 46183900
3-amino-2-(4-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 46184600

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide (CID 127028822) is 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WTVOQTHARGMOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-19(21,22)15-4-1-12(2-5-15)17(10-23)18(26)25-16-6-3-14-11-24-8-7-13(14)9-16/h1-9,11,17H,10,23H2,(H,25,26).
What are the key properties of 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide?
3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 359.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-isoquinolin-6-yl-2-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 127028822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).