N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C16H17F3N2O3 — CID 110870772

IUPACN-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCC2)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)15(23)21-8-2-7-12(21)14(22)20-11-6-1-4-10-5-3-9-24-13(10)11/h1,4,6,12H,2-3,5,7-9H2,(H,20,22)
InChIKeyXKOKTBUHTKINFY-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.50
Rot. Bonds2

About N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110870772) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110870772
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC NameN-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCC2)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)15(23)21-8-2-7-12(21)14(22)20-11-6-1-4-10-5-3-9-24-13(10)11/h1,4,6,12H,2-3,5,7-9H2,(H,20,22)
InChIKeyXKOKTBUHTKINFY-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110870772) is N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(Nc1cccc2c1OCCC2)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is XKOKTBUHTKINFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)15(23)21-8-2-7-12(21)14(22)20-11-6-1-4-10-5-3-9-24-13(10)11/h1,4,6,12H,2-3,5,7-9H2,(H,20,22).
What are the key properties of N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 342.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-8-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110870772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).