6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide

C21H17ClF3N3O — CID 156906310

IUPAC6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClF3N3O/c22-15-6-5-14-10-28(12-21(23,24)25)11-18(17(14)7-15)20(29)27-19-9-26-8-13-3-1-2-4-16(13)19/h1-9,18H,10-12H2,(H,27,29)
InChIKeyBNNAPGIWIHPHRX-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.99
Rot. Bonds3

About 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906310) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906310
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClF3N3O/c22-15-6-5-14-10-28(12-21(23,24)25)11-18(17(14)7-15)20(29)27-19-9-26-8-13-3-1-2-4-16(13)19/h1-9,18H,10-12H2,(H,27,29)
InChIKeyBNNAPGIWIHPHRX-UHFFFAOYSA-N
XLogP4.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906310) is 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is BNNAPGIWIHPHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c22-15-6-5-14-10-28(12-21(23,24)25)11-18(17(14)7-15)20(29)27-19-9-26-8-13-3-1-2-4-16(13)19/h1-9,18H,10-12H2,(H,27,29).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 419.83 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).