[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone

C21H21FN2O4S — CID 71808883

IUPAC[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H21FN2O4S/c22-17-5-3-15(4-6-17)16-12-20(23-13-16)21(25)24-9-7-19(8-10-24)29(26,27)14-18-2-1-11-28-18/h1-6,11-13,19,23H,7-10,14H2
InChIKeyRJLBHXXTIPRGRM-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.63
Rot. Bonds5

About [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone

[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone (PubChem CID 71808883) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
PubChem CID71808883
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H21FN2O4S/c22-17-5-3-15(4-6-17)16-12-20(23-13-16)21(25)24-9-7-19(8-10-24)29(26,27)14-18-2-1-11-28-18/h1-6,11-13,19,23H,7-10,14H2
InChIKeyRJLBHXXTIPRGRM-UHFFFAOYSA-N
XLogP3.63
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone (CID 71808883) is [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCC(S(=O)(=O)Cc2ccco2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
The InChIKey is RJLBHXXTIPRGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c22-17-5-3-15(4-6-17)16-12-20(23-13-16)21(25)24-9-7-19(8-10-24)29(26,27)14-18-2-1-11-28-18/h1-6,11-13,19,23H,7-10,14H2.
What are the key properties of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone?
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone has a molecular weight of 416.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 71808883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).