N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C21H23F3N2O5S — CID 154891653

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(C2CCCN2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c1-21(11-13-12-23-15-6-2-3-7-16(15)24-13)19(22)18-9-8-17(25-18)14-5-4-10-20-14;3-2(4,5)1(6)7/h2-3,6-9,13-14,20H,4-5,10-12H2,1H3;(H,6,7)
InChIKeyHKOAONDFBQIFRP-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.72
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154891653) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154891653
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(C2CCCN2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c1-21(11-13-12-23-15-6-2-3-7-16(15)24-13)19(22)18-9-8-17(25-18)14-5-4-10-20-14;3-2(4,5)1(6)7/h2-3,6-9,13-14,20H,4-5,10-12H2,1H3;(H,6,7)
InChIKeyHKOAONDFBQIFRP-UHFFFAOYSA-N
XLogP3.72
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 154891653) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(CC1COc2ccccc2O1)C(=O)c1ccc(C2CCCN2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HKOAONDFBQIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c1-21(11-13-12-23-15-6-2-3-7-16(15)24-13)19(22)18-9-8-17(25-18)14-5-4-10-20-14;3-2(4,5)1(6)7/h2-3,6-9,13-14,20H,4-5,10-12H2,1H3;(H,6,7).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).