[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone

C22H25BrN2O — CID 57394453

IUPAC[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CCCCC1c1ccccc1
InChIInChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/t18-,19+,21?/m0/s1
InChIKeyRZEULNVMLJPCDM-KTVLMBSMSA-N
MW413.36 g/mol
LogP4.51
Rot. Bonds3

About [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone

[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone (PubChem CID 57394453) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone
PubChem CID57394453
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CCCCC1c1ccccc1
InChIInChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/t18-,19+,21?/m0/s1
InChIKeyRZEULNVMLJPCDM-KTVLMBSMSA-N
XLogP4.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone (CID 57394453) is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone is O=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CCCCC1c1ccccc1.
What is the InChIKey of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone?
The InChIKey is RZEULNVMLJPCDM-KTVLMBSMSA-N. The full InChI is InChI=1S/C22H25BrN2O/c23-20-11-5-4-10-17(20)18-14-24-15-19(18)22(26)25-13-7-6-12-21(25)16-8-2-1-3-9-16/h1-5,8-11,18-19,21,24H,6-7,12-15H2/t18-,19+,21?/m0/s1.
What are the key properties of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone?
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone has a molecular weight of 413.36 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 57394453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).