N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide

C25H27F3N2O3 — CID 139334631

IUPACN-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide
SMILESCC(C)(O)C(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(CNC(=O)C3CC3)c2C1
InChIInChI=1S/C25H27F3N2O3/c1-24(2,33)23(32)30-11-10-20-19(16-4-3-5-18(12-16)25(26,27)28)9-8-17(21(20)14-30)13-29-22(31)15-6-7-15/h3-5,8-9,12,15,33H,6-7,10-11,13-14H2,1-2H3,(H,29,31)
InChIKeyOLKCGLUNXBIKNC-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.05
Rot. Bonds5

About N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide

N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide (PubChem CID 139334631) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide
PubChem CID139334631
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC NameN-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide
SMILESCC(C)(O)C(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(CNC(=O)C3CC3)c2C1
InChIInChI=1S/C25H27F3N2O3/c1-24(2,33)23(32)30-11-10-20-19(16-4-3-5-18(12-16)25(26,27)28)9-8-17(21(20)14-30)13-29-22(31)15-6-7-15/h3-5,8-9,12,15,33H,6-7,10-11,13-14H2,1-2H3,(H,29,31)
InChIKeyOLKCGLUNXBIKNC-UHFFFAOYSA-N
XLogP4.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130448796
2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 118917162
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 130449074
methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449171
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449283
methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449011
3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 118917964
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130448877
3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449142
2-N-tert-butyl-8-N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
CID 140811059
3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449086

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide (CID 139334631) is N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide is CC(C)(O)C(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(CNC(=O)C3CC3)c2C1.
What is the InChIKey of N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide?
The InChIKey is OLKCGLUNXBIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-24(2,33)23(32)30-11-10-20-19(16-4-3-5-18(12-16)25(26,27)28)9-8-17(21(20)14-30)13-29-22(31)15-6-7-15/h3-5,8-9,12,15,33H,6-7,10-11,13-14H2,1-2H3,(H,29,31).
What are the key properties of N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide?
N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide has a molecular weight of 460.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-hydroxy-2-methylpropanoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 139334631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).