3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H16ClF6N3O2 — CID 87988344

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2cccnc2Cl)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF6N3O2/c1-34-19(12-9-13(23(26,27)28)11-14(10-12)24(29,30)31)18(15-5-2-3-6-16(15)22(34)36)21(35)33-17-7-4-8-32-20(17)25/h2-11,18-19H,1H3,(H,33,35)
InChIKeyHIDAPYJOVNKRFW-UHFFFAOYSA-N
MW527.85 g/mol
LogP6.32
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87988344) has the molecular formula C24H16ClF6N3O2 and a molecular weight of 527.85 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87988344
Molecular FormulaC24H16ClF6N3O2
Molecular Weight527.85 g/mol
Exact Mass527.08
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2cccnc2Cl)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF6N3O2/c1-34-19(12-9-13(23(26,27)28)11-14(10-12)24(29,30)31)18(15-5-2-3-6-16(15)22(34)36)21(35)33-17-7-4-8-32-20(17)25/h2-11,18-19H,1H3,(H,33,35)
InChIKeyHIDAPYJOVNKRFW-UHFFFAOYSA-N
XLogP6.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.85
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87988344) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)Nc2cccnc2Cl)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HIDAPYJOVNKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF6N3O2/c1-34-19(12-9-13(23(26,27)28)11-14(10-12)24(29,30)31)18(15-5-2-3-6-16(15)22(34)36)21(35)33-17-7-4-8-32-20(17)25/h2-11,18-19H,1H3,(H,33,35).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 527.85 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-chloro-3-pyridinyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87988344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).