N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide

C24H18F6N2O — CID 2810340

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F6N2O/c25-23(26,27)18-7-5-16(6-8-18)22(33)31-20-13-19(24(28,29)30)9-10-21(20)32-12-11-15-3-1-2-4-17(15)14-32/h1-10,13H,11-12,14H2,(H,31,33)
InChIKeyCBRKIBQXQMSIGO-UHFFFAOYSA-N
MW464.41 g/mol
LogP6.54
Rot. Bonds3

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 2810340) has the molecular formula C24H18F6N2O and a molecular weight of 464.41 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID2810340
Molecular FormulaC24H18F6N2O
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F6N2O/c25-23(26,27)18-7-5-16(6-8-18)22(33)31-20-13-19(24(28,29)30)9-10-21(20)32-12-11-15-3-1-2-4-17(15)14-32/h1-10,13H,11-12,14H2,(H,31,33)
InChIKeyCBRKIBQXQMSIGO-UHFFFAOYSA-N
XLogP6.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 3989327
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092377
1-acetyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 52533407
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092724
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 5033601
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
2-(2,3-dihydroindol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 4818454
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109172440

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide (CID 2810340) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CBRKIBQXQMSIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O/c25-23(26,27)18-7-5-16(6-8-18)22(33)31-20-13-19(24(28,29)30)9-10-21(20)32-12-11-15-3-1-2-4-17(15)14-32/h1-10,13H,11-12,14H2,(H,31,33).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 464.41 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 2810340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).