[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

C19H23F3N2O5S — CID 30261349

IUPAC[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C19H23F3N2O5S/c20-19(21,22)13-3-1-7-23(12-13)18(25)15-4-2-8-24(15)30(26,27)14-5-6-16-17(11-14)29-10-9-28-16/h5-6,11,13,15H,1-4,7-10,12H2/t13-,15+/m0/s1
InChIKeySEBJQOACUYWDGT-DZGCQCFKSA-N
MW448.46 g/mol
LogP2.41
Rot. Bonds3

About [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 30261349) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID30261349
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C19H23F3N2O5S/c20-19(21,22)13-3-1-7-23(12-13)18(25)15-4-2-8-24(15)30(26,27)14-5-6-16-17(11-14)29-10-9-28-16/h5-6,11,13,15H,1-4,7-10,12H2/t13-,15+/m0/s1
InChIKeySEBJQOACUYWDGT-DZGCQCFKSA-N
XLogP2.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 43020029
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 124825743
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 51729748
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 30261349) is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is O=C([C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is SEBJQOACUYWDGT-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c20-19(21,22)13-3-1-7-23(12-13)18(25)15-4-2-8-24(15)30(26,27)14-5-6-16-17(11-14)29-10-9-28-16/h5-6,11,13,15H,1-4,7-10,12H2/t13-,15+/m0/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 448.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 30261349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).