2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C16H18F3N3O2 — CID 56787394

IUPAC2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)9-21-7-6-12(15(21)24)22-8-5-10-3-1-2-4-11(10)13(22)14(20)23/h1-4,12-13H,5-9H2,(H2,20,23)
InChIKeyITGOWPCRINZAFX-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.23
Rot. Bonds3

About 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 56787394) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID56787394
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)9-21-7-6-12(15(21)24)22-8-5-10-3-1-2-4-11(10)13(22)14(20)23/h1-4,12-13H,5-9H2,(H2,20,23)
InChIKeyITGOWPCRINZAFX-UHFFFAOYSA-N
XLogP1.23
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 56787394) is 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)C1c2ccccc2CCN1C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is ITGOWPCRINZAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)9-21-7-6-12(15(21)24)22-8-5-10-3-1-2-4-11(10)13(22)14(20)23/h1-4,12-13H,5-9H2,(H2,20,23).
What are the key properties of 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 341.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 56787394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).