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

C22H15F6N3O3 — CID 87988333

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2ccon2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F6N3O3/c1-31-18(11-8-12(21(23,24)25)10-13(9-11)22(26,27)28)17(19(32)29-16-6-7-34-30-16)14-4-2-3-5-15(14)20(31)33/h2-10,17-18H,1H3,(H,29,30,32)
InChIKeyONDKUEBHYWBVJL-UHFFFAOYSA-N
MW483.37 g/mol
LogP5.26
Rot. Bonds3

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

3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87988333) has the molecular formula C22H15F6N3O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87988333
Molecular FormulaC22H15F6N3O3
Molecular Weight483.37 g/mol
Exact Mass483.10
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)Nc2ccon2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15F6N3O3/c1-31-18(11-8-12(21(23,24)25)10-13(9-11)22(26,27)28)17(19(32)29-16-6-7-34-30-16)14-4-2-3-5-15(14)20(31)33/h2-10,17-18H,1H3,(H,29,30,32)
InChIKeyONDKUEBHYWBVJL-UHFFFAOYSA-N
XLogP5.26
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87988333) is 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)Nc2ccon2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ONDKUEBHYWBVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O3/c1-31-18(11-8-12(21(23,24)25)10-13(9-11)22(26,27)28)17(19(32)29-16-6-7-34-30-16)14-4-2-3-5-15(14)20(31)33/h2-10,17-18H,1H3,(H,29,30,32).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 483.37 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87988333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).