5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide

C15H11Cl2F3N2OS — CID 151524714

IUPAC5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)c2c(c1)CN(C(F)(F)F)CC2)c1ccc(Cl)s1
InChIInChI=1S/C15H11Cl2F3N2OS/c16-11-6-9(21-14(23)12-1-2-13(17)24-12)5-8-7-22(15(18,19)20)4-3-10(8)11/h1-2,5-6H,3-4,7H2,(H,21,23)
InChIKeyPVFAJVOXDGZLFI-UHFFFAOYSA-N
MW395.23 g/mol
LogP5.19
Rot. Bonds2

About 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide

5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide (PubChem CID 151524714) has the molecular formula C15H11Cl2F3N2OS and a molecular weight of 395.23 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide
PubChem CID151524714
Molecular FormulaC15H11Cl2F3N2OS
Molecular Weight395.23 g/mol
Exact Mass393.99
IUPAC Name5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)c2c(c1)CN(C(F)(F)F)CC2)c1ccc(Cl)s1
InChIInChI=1S/C15H11Cl2F3N2OS/c16-11-6-9(21-14(23)12-1-2-13(17)24-12)5-8-7-22(15(18,19)20)4-3-10(8)11/h1-2,5-6H,3-4,7H2,(H,21,23)
InChIKeyPVFAJVOXDGZLFI-UHFFFAOYSA-N
XLogP5.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.23
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 59452248
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide (CID 151524714) is 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide is O=C(Nc1cc(Cl)c2c(c1)CN(C(F)(F)F)CC2)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide?
The InChIKey is PVFAJVOXDGZLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2OS/c16-11-6-9(21-14(23)12-1-2-13(17)24-12)5-8-7-22(15(18,19)20)4-3-10(8)11/h1-2,5-6H,3-4,7H2,(H,21,23).
What are the key properties of 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide?
5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide has a molecular weight of 395.23 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-chloro-2-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 151524714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).