(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C21H23Br2FN2OS — CID 142015250

IUPAC(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCC(CN2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H23Br2FN2OS/c22-18-11-19(28-20(18)23)21(27)26-10-5-14(13-26)12-25-8-6-16(7-9-25)15-1-3-17(24)4-2-15/h1-4,11,14,16H,5-10,12-13H2
InChIKeyDFVRLTFJKHBBNY-UHFFFAOYSA-N
MW530.30 g/mol
LogP5.75
Rot. Bonds4

About (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 142015250) has the molecular formula C21H23Br2FN2OS and a molecular weight of 530.30 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID142015250
Molecular FormulaC21H23Br2FN2OS
Molecular Weight530.30 g/mol
Exact Mass527.99
IUPAC Name(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCC(CN2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H23Br2FN2OS/c22-18-11-19(28-20(18)23)21(27)26-10-5-14(13-26)12-25-8-6-16(7-9-25)15-1-3-17(24)4-2-15/h1-4,11,14,16H,5-10,12-13H2
InChIKeyDFVRLTFJKHBBNY-UHFFFAOYSA-N
XLogP5.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 142015250) is (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(c1cc(Br)c(Br)s1)N1CCC(CN2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DFVRLTFJKHBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2FN2OS/c22-18-11-19(28-20(18)23)21(27)26-10-5-14(13-26)12-25-8-6-16(7-9-25)15-1-3-17(24)4-2-15/h1-4,11,14,16H,5-10,12-13H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 530.30 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142015250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).