3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide

C24H19F6N3O4S — CID 87988337

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1nccs1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C2=O
InChIInChI=1S/C24H19F6N3O4S/c1-33-19(11-6-12(23(25,26)27)8-13(7-11)24(28,29)30)18(20(34)32-22-31-4-5-38-22)14-9-16(36-2)17(37-3)10-15(14)21(33)35/h4-10,18-19H,1-3H3,(H,31,32,34)
InChIKeyYBFQITUFKVLIKP-UHFFFAOYSA-N
MW559.49 g/mol
LogP5.75
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87988337) has the molecular formula C24H19F6N3O4S and a molecular weight of 559.49 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87988337
Molecular FormulaC24H19F6N3O4S
Molecular Weight559.49 g/mol
Exact Mass559.10
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1nccs1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C2=O
InChIInChI=1S/C24H19F6N3O4S/c1-33-19(11-6-12(23(25,26)27)8-13(7-11)24(28,29)30)18(20(34)32-22-31-4-5-38-22)14-9-16(36-2)17(37-3)10-15(14)21(33)35/h4-10,18-19H,1-3H3,(H,31,32,34)
InChIKeyYBFQITUFKVLIKP-UHFFFAOYSA-N
XLogP5.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 87988337) is 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1nccs1)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C2=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YBFQITUFKVLIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O4S/c1-33-19(11-6-12(23(25,26)27)8-13(7-11)24(28,29)30)18(20(34)32-22-31-4-5-38-22)14-9-16(36-2)17(37-3)10-15(14)21(33)35/h4-10,18-19H,1-3H3,(H,31,32,34).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87988337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).