N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide

C23H21F3N2OS — CID 30605288

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2OS/c24-23(25,26)20-7-5-17(6-8-20)22(29)27-13-21(19-10-12-30-15-19)28-11-9-16-3-1-2-4-18(16)14-28/h1-8,10,12,15,21H,9,11,13-14H2,(H,27,29)/t21-/m1/s1
InChIKeyJUPKARFDRYOMOU-OAQYLSRUSA-N
MW430.50 g/mol
LogP5.30
Rot. Bonds5

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide (PubChem CID 30605288) has the molecular formula C23H21F3N2OS and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
PubChem CID30605288
Molecular FormulaC23H21F3N2OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2OS/c24-23(25,26)20-7-5-17(6-8-20)22(29)27-13-21(19-10-12-30-15-19)28-11-9-16-3-1-2-4-18(16)14-28/h1-8,10,12,15,21H,9,11,13-14H2,(H,27,29)/t21-/m1/s1
InChIKeyJUPKARFDRYOMOU-OAQYLSRUSA-N
XLogP5.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]naphthalene-2-carboxamide
CID 51641527
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-propan-2-yloxybenzamide
CID 16931929
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 27420253
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-thiophen-2-ylurea
CID 30606557
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-fluorobenzamide
CID 16931947
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-1-ylacetamide
CID 30605351
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
CID 16932667
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 16932665
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931885
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 30605354
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 30605386

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide (CID 30605288) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide is O=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JUPKARFDRYOMOU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21F3N2OS/c24-23(25,26)20-7-5-17(6-8-20)22(29)27-13-21(19-10-12-30-15-19)28-11-9-16-3-1-2-4-18(16)14-28/h1-8,10,12,15,21H,9,11,13-14H2,(H,27,29)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 430.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 30605288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).