5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide

C21H18Cl2F3N3O — CID 71187390

IUPAC5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCC(C)N(C)C(=O)c1cnc(Nc2cccc(C(F)(F)F)c2Cl)c2cccc(Cl)c12
InChIInChI=1S/C21H18Cl2F3N3O/c1-11(2)29(3)20(30)13-10-27-19(12-6-4-8-15(22)17(12)13)28-16-9-5-7-14(18(16)23)21(24,25)26/h4-11H,1-3H3,(H,27,28)
InChIKeyDKNROKGZRFBZLB-UHFFFAOYSA-N
MW456.30 g/mol
LogP6.78
Rot. Bonds4

About 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide

5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide (PubChem CID 71187390) has the molecular formula C21H18Cl2F3N3O and a molecular weight of 456.30 g/mol. Its IUPAC name is 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide
PubChem CID71187390
Molecular FormulaC21H18Cl2F3N3O
Molecular Weight456.30 g/mol
Exact Mass455.08
IUPAC Name5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCC(C)N(C)C(=O)c1cnc(Nc2cccc(C(F)(F)F)c2Cl)c2cccc(Cl)c12
InChIInChI=1S/C21H18Cl2F3N3O/c1-11(2)29(3)20(30)13-10-27-19(12-6-4-8-15(22)17(12)13)28-16-9-5-7-14(18(16)23)21(24,25)26/h4-11H,1-3H3,(H,27,28)
InChIKeyDKNROKGZRFBZLB-UHFFFAOYSA-N
XLogP6.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide with MolForge

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Related Compounds

5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
CID 71186122
5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 71203859
5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
CID 71203941
N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide
CID 71187217
4,6-dichloro-N-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 134210113
8-chloro-N,N-dimethyl-4-[[(3E)-5,5,5-trifluoro-3,4-dimethylpenta-1,3-dien-2-yl]amino]naphthalene-1-carboxamide
CID 89369739
[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 89350907
2-(2,3-dichlorophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46633814
1,5-dichloroisoquinoline-4-carboxylic acid
CID 84703045
4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66913960
5-(N-methylanilino)-N-[2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109197685
4-(dimethylamino)-8-(trifluoromethyl)quinoline-3-carbohydrazide
CID 43826491

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide?
The IUPAC name of 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide (CID 71187390) is 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide?
The canonical SMILES for 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide is CC(C)N(C)C(=O)c1cnc(Nc2cccc(C(F)(F)F)c2Cl)c2cccc(Cl)c12.
What is the InChIKey of 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide?
The InChIKey is DKNROKGZRFBZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O/c1-11(2)29(3)20(30)13-10-27-19(12-6-4-8-15(22)17(12)13)28-16-9-5-7-14(18(16)23)21(24,25)26/h4-11H,1-3H3,(H,27,28).
What are the key properties of 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide?
5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide has a molecular weight of 456.30 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 71187390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).