[4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone

C21H24F2N2O5S — CID 112836234

IUPAC[4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
SMILESCc1oc(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24F2N2O5S/c1-14-20(31(27,28)25-8-2-3-9-25)13-19(29-14)21(26)24-10-6-16(7-11-24)30-18-5-4-15(22)12-17(18)23/h4-5,12-13,16H,2-3,6-11H2,1H3
InChIKeyQVTOLKNORPDTLL-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.33
Rot. Bonds5

About [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone

[4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone (PubChem CID 112836234) has the molecular formula C21H24F2N2O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
PubChem CID112836234
Molecular FormulaC21H24F2N2O5S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC Name[4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
SMILESCc1oc(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24F2N2O5S/c1-14-20(31(27,28)25-8-2-3-9-25)13-19(29-14)21(26)24-10-6-16(7-11-24)30-18-5-4-15(22)12-17(18)23/h4-5,12-13,16H,2-3,6-11H2,1H3
InChIKeyQVTOLKNORPDTLL-UHFFFAOYSA-N
XLogP3.33
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
The IUPAC name of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone (CID 112836234) is [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone.
What is the SMILES notation for [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
The canonical SMILES for [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone is Cc1oc(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
The InChIKey is QVTOLKNORPDTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O5S/c1-14-20(31(27,28)25-8-2-3-9-25)13-19(29-14)21(26)24-10-6-16(7-11-24)30-18-5-4-15(22)12-17(18)23/h4-5,12-13,16H,2-3,6-11H2,1H3.
What are the key properties of [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone?
[4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone has a molecular weight of 454.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenoxy)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone is sourced from PubChem (CID 112836234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).