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

C22H20F6N2O3 — CID 10254299

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCCCO)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O3/c1-30-18(12-9-13(21(23,24)25)11-14(10-12)22(26,27)28)17(19(32)29-7-4-8-31)15-5-2-3-6-16(15)20(30)33/h2-3,5-6,9-11,17-18,31H,4,7-8H2,1H3,(H,29,32)
InChIKeyMTWIRTDTLOJREP-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.13
Rot. Bonds5

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

3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 10254299) has the molecular formula C22H20F6N2O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID10254299
Molecular FormulaC22H20F6N2O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCCCO)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O3/c1-30-18(12-9-13(21(23,24)25)11-14(10-12)22(26,27)28)17(19(32)29-7-4-8-31)15-5-2-3-6-16(15)20(30)33/h2-3,5-6,9-11,17-18,31H,4,7-8H2,1H3,(H,29,32)
InChIKeyMTWIRTDTLOJREP-UHFFFAOYSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 10254299) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)NCCCO)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MTWIRTDTLOJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O3/c1-30-18(12-9-13(21(23,24)25)11-14(10-12)22(26,27)28)17(19(32)29-7-4-8-31)15-5-2-3-6-16(15)20(30)33/h2-3,5-6,9-11,17-18,31H,4,7-8H2,1H3,(H,29,32).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 474.40 g/mol, XLogP of 4.13, 5 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]-N-(3-hydroxypropyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 10254299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).