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

C25H31BrN2O — CID 59563656

IUPAC[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccccc2Br)C(c2ccccc2)C1
InChIInChI=1S/C25H31BrN2O/c1-2-8-18-13-14-28(24(15-18)19-9-4-3-5-10-19)25(29)22-17-27-16-21(22)20-11-6-7-12-23(20)26/h3-7,9-12,18,21-22,24,27H,2,8,13-17H2,1H3/t18?,21-,22+,24?/m0/s1
InChIKeyYRHSOSSXEQHCCZ-JSXGBRPTSA-N
MW455.44 g/mol
LogP5.53
Rot. Bonds5

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

[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone (PubChem CID 59563656) has the molecular formula C25H31BrN2O and a molecular weight of 455.44 g/mol. Its IUPAC name is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone
PubChem CID59563656
Molecular FormulaC25H31BrN2O
Molecular Weight455.44 g/mol
Exact Mass454.16
IUPAC Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccccc2Br)C(c2ccccc2)C1
InChIInChI=1S/C25H31BrN2O/c1-2-8-18-13-14-28(24(15-18)19-9-4-3-5-10-19)25(29)22-17-27-16-21(22)20-11-6-7-12-23(20)26/h3-7,9-12,18,21-22,24,27H,2,8,13-17H2,1H3/t18?,21-,22+,24?/m0/s1
InChIKeyYRHSOSSXEQHCCZ-JSXGBRPTSA-N
XLogP5.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.53
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-phenyl-4-propylpiperidin-1-yl)methanone?
The IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone (CID 59563656) is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone is CCCC1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccccc2Br)C(c2ccccc2)C1.
What is the InChIKey of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone?
The InChIKey is YRHSOSSXEQHCCZ-JSXGBRPTSA-N. The full InChI is InChI=1S/C25H31BrN2O/c1-2-8-18-13-14-28(24(15-18)19-9-4-3-5-10-19)25(29)22-17-27-16-21(22)20-11-6-7-12-23(20)26/h3-7,9-12,18,21-22,24,27H,2,8,13-17H2,1H3/t18?,21-,22+,24?/m0/s1.
What are the key properties of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone?
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone has a molecular weight of 455.44 g/mol, XLogP of 5.53, 5 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-phenyl-4-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 59563656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).