2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide

C26H26FN3O2 — CID 1063756

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C26H26FN3O2/c1-17(2)28-26(32)23-15-22(29-25(31)19-7-9-21(27)10-8-19)11-12-24(23)30-14-13-18-5-3-4-6-20(18)16-30/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZFRAAEUPZSSFGT-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.78
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide (PubChem CID 1063756) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
PubChem CID1063756
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C26H26FN3O2/c1-17(2)28-26(32)23-15-22(29-25(31)19-7-9-21(27)10-8-19)11-12-24(23)30-14-13-18-5-3-4-6-20(18)16-30/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyZFRAAEUPZSSFGT-UHFFFAOYSA-N
XLogP4.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 1063885
5-(2-chloropropanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
CID 42751178
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylbenzamide
CID 1064166
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42751578
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
CID 3487078
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide
CID 1054098
N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide
CID 4693590
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 3989327
N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 1053998
N-[(2R)-butan-2-yl]-5-[[(2R)-2-chloropropanoyl]amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 6548979
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 42751709
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(4-pentylbenzoyl)amino]benzamide
CID 3663772

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide (CID 1063756) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide?
The InChIKey is ZFRAAEUPZSSFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17(2)28-26(32)23-15-22(29-25(31)19-7-9-21(27)10-8-19)11-12-24(23)30-14-13-18-5-3-4-6-20(18)16-30/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide has a molecular weight of 431.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1063756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).