N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

C24H22F3N3O2S — CID 16932705

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)19-6-3-7-20(12-19)29-23(32)22(31)28-13-21(18-9-11-33-15-18)30-10-8-16-4-1-2-5-17(16)14-30/h1-7,9,11-12,15,21H,8,10,13-14H2,(H,28,31)(H,29,32)
InChIKeyUOKSXMOKIJYVEK-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.62
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 16932705) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID16932705
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)19-6-3-7-20(12-19)29-23(32)22(31)28-13-21(18-9-11-33-15-18)30-10-8-16-4-1-2-5-17(16)14-30/h1-7,9,11-12,15,21H,8,10,13-14H2,(H,28,31)(H,29,32)
InChIKeyUOKSXMOKIJYVEK-UHFFFAOYSA-N
XLogP4.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 16932705) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is UOKSXMOKIJYVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c25-24(26,27)19-6-3-7-20(12-19)29-23(32)22(31)28-13-21(18-9-11-33-15-18)30-10-8-16-4-1-2-5-17(16)14-30/h1-7,9,11-12,15,21H,8,10,13-14H2,(H,28,31)(H,29,32).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 473.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 16932705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).