5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H17F5N2O — CID 57326211

IUPAC5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2c(F)cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F5N2O/c24-16-8-10-17(11-9-16)29-22(31)30-13-12-18-19(2-1-3-20(18)25)21(30)14-4-6-15(7-5-14)23(26,27)28/h1-11,21H,12-13H2,(H,29,31)
InChIKeyUBONJMYZAHEINW-UHFFFAOYSA-N
MW432.39 g/mol
LogP6.16
Rot. Bonds2

About 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 57326211) has the molecular formula C23H17F5N2O and a molecular weight of 432.39 g/mol. Its IUPAC name is 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID57326211
Molecular FormulaC23H17F5N2O
Molecular Weight432.39 g/mol
Exact Mass432.13
IUPAC Name5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2c(F)cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F5N2O/c24-16-8-10-17(11-9-16)29-22(31)30-13-12-18-19(2-1-3-20(18)25)21(30)14-4-6-15(7-5-14)23(26,27)28/h1-11,21H,12-13H2,(H,29,31)
InChIKeyUBONJMYZAHEINW-UHFFFAOYSA-N
XLogP6.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CL 277082
CID 125893
N-(2-fluorophenyl)-N'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea
CID 2812537
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
N-(1-Naphthyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 2901712
N,N-Dibenzyl-N'-[3-(trifluoromethyl)phenyl]urea
CID 310453
1-(3-Fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3218129
(3R,4R)-3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)piperidine-1-carboxamide
CID 16202915
1-(1-Benzylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 3848011
4-benzyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 732316
N-{3-[4-(2-methylbenzyl)-1-piperidinyl]propyl}-N'-phenylurea
CID 2969539
N-(2,5-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 23762247

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 57326211) is 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(F)cc1)N1CCc2c(F)cccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UBONJMYZAHEINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O/c24-16-8-10-17(11-9-16)29-22(31)30-13-12-18-19(2-1-3-20(18)25)21(30)14-4-6-15(7-5-14)23(26,27)28/h1-11,21H,12-13H2,(H,29,31).
What are the key properties of 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 432.39 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 57326211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).