(5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

C22H20BrClN2O2 — CID 39334772

IUPAC(5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1-n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H20BrClN2O2/c23-17-5-8-20(25-11-1-2-12-25)19(15-17)21(27)26-13-9-22(28,10-14-26)16-3-6-18(24)7-4-16/h1-8,11-12,15,28H,9-10,13-14H2
InChIKeyBNCYEBGSVKIECQ-UHFFFAOYSA-N
MW459.77 g/mol
LogP5.02
Rot. Bonds3

About (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

(5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 39334772) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID39334772
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC Name(5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1-n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H20BrClN2O2/c23-17-5-8-20(25-11-1-2-12-25)19(15-17)21(27)26-13-9-22(28,10-14-26)16-3-6-18(24)7-4-16/h1-8,11-12,15,28H,9-10,13-14H2
InChIKeyBNCYEBGSVKIECQ-UHFFFAOYSA-N
XLogP5.02
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.77
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (CID 39334772) is (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is O=C(c1cc(Br)ccc1-n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is BNCYEBGSVKIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c23-17-5-8-20(25-11-1-2-12-25)19(15-17)21(27)26-13-9-22(28,10-14-26)16-3-6-18(24)7-4-16/h1-8,11-12,15,28H,9-10,13-14H2.
What are the key properties of (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
(5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 459.77 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyrrol-1-ylphenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 39334772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).