N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide

C21H20F3N3O2 — CID 57383807

IUPACN-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(c1cnccc1C(F)(F)F)c1ccc2cccnc2c1O
InChIInChI=1S/C21H20F3N3O2/c1-12(2)10-17(28)27-19(15-11-25-9-7-16(15)21(22,23)24)14-6-5-13-4-3-8-26-18(13)20(14)29/h3-9,11-12,19,29H,10H2,1-2H3,(H,27,28)
InChIKeyYJANFWJSRZLLAV-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.61
Rot. Bonds5

About N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide

N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide (PubChem CID 57383807) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide
PubChem CID57383807
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(c1cnccc1C(F)(F)F)c1ccc2cccnc2c1O
InChIInChI=1S/C21H20F3N3O2/c1-12(2)10-17(28)27-19(15-11-25-9-7-16(15)21(22,23)24)14-6-5-13-4-3-8-26-18(13)20(14)29/h3-9,11-12,19,29H,10H2,1-2H3,(H,27,28)
InChIKeyYJANFWJSRZLLAV-UHFFFAOYSA-N
XLogP4.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide with MolForge

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Related Compounds

N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 57383880
N-[(8-hydroxyquinolin-7-yl)-(4-pyridin-2-ylphenyl)methyl]-3-methylbutanamide
CID 57383852
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 1084497
N-[[3-cyano-4-(dimethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 57383849
N-[(R)-(8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 6550405
N-[(R)-furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]butanamide
CID 767453
N-[(S)-[4-(dimethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]propanamide
CID 7064517
N-[(2-chlorophenyl)-(8-hydroxyquinolin-7-yl)methyl]-2-phenylacetamide
CID 2876998
N-[(4-fluorophenyl)-(8-hydroxyquinolin-7-yl)methyl]acetamide
CID 2872181
7-[(4-fluorophenyl)-[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol
CID 19232910
N-[(R)-(2,4-dichlorophenyl)-(8-hydroxyquinolin-7-yl)methyl]-2-methylpropanamide
CID 1129397
N-[(R)-(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 2225663

Frequently Asked Questions

What is the IUPAC name of N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide (CID 57383807) is N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide is CC(C)CC(=O)NC(c1cnccc1C(F)(F)F)c1ccc2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide?
The InChIKey is YJANFWJSRZLLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12(2)10-17(28)27-19(15-11-25-9-7-16(15)21(22,23)24)14-6-5-13-4-3-8-26-18(13)20(14)29/h3-9,11-12,19,29H,10H2,1-2H3,(H,27,28).
What are the key properties of N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide?
N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide has a molecular weight of 403.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-hydroxyquinolin-7-yl)-[4-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 57383807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).