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

C24H17F6N3O3 — CID 87989019

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(=O)[nH]2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H17F6N3O3/c1-33-20(12-9-13(23(25,26)27)11-14(10-12)24(28,29)30)19(15-5-2-3-6-16(15)22(33)36)21(35)32-17-7-4-8-18(34)31-17/h2-11,19-20H,1H3,(H2,31,32,34,35)
InChIKeyMRJYPTVFNWBOJR-UHFFFAOYSA-N
MW509.41 g/mol
LogP4.96
Rot. Bonds3

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

3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87989019) has the molecular formula C24H17F6N3O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87989019
Molecular FormulaC24H17F6N3O3
Molecular Weight509.41 g/mol
Exact Mass509.12
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(=O)[nH]2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H17F6N3O3/c1-33-20(12-9-13(23(25,26)27)11-14(10-12)24(28,29)30)19(15-5-2-3-6-16(15)22(33)36)21(35)32-17-7-4-8-18(34)31-17/h2-11,19-20H,1H3,(H2,31,32,34,35)
InChIKeyMRJYPTVFNWBOJR-UHFFFAOYSA-N
XLogP4.96
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 87989019) is 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(=O)[nH]2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MRJYPTVFNWBOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O3/c1-33-20(12-9-13(23(25,26)27)11-14(10-12)24(28,29)30)19(15-5-2-3-6-16(15)22(33)36)21(35)32-17-7-4-8-18(34)31-17/h2-11,19-20H,1H3,(H2,31,32,34,35).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-N-(6-oxo-1H-pyridin-2-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87989019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).