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

C28H29BrN2O — CID 57398014

IUPAC[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H29BrN2O/c29-26-14-8-7-13-23(26)24-18-30-19-25(24)28(32)31-16-15-22(20-9-3-1-4-10-20)17-27(31)21-11-5-2-6-12-21/h1-14,22,24-25,27,30H,15-19H2/t22-,24+,25-,27+/m1/s1
InChIKeyOEHSQMKCKVJVJJ-AWTIUKJOSA-N
MW489.46 g/mol
LogP5.90
Rot. Bonds4

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

[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone (PubChem CID 57398014) has the molecular formula C28H29BrN2O and a molecular weight of 489.46 g/mol. Its IUPAC name is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
PubChem CID57398014
Molecular FormulaC28H29BrN2O
Molecular Weight489.46 g/mol
Exact Mass488.15
IUPAC Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H29BrN2O/c29-26-14-8-7-13-23(26)24-18-30-19-25(24)28(32)31-16-15-22(20-9-3-1-4-10-20)17-27(31)21-11-5-2-6-12-21/h1-14,22,24-25,27,30H,15-19H2/t22-,24+,25-,27+/m1/s1
InChIKeyOEHSQMKCKVJVJJ-AWTIUKJOSA-N
XLogP5.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.90
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]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone (CID 57398014) is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone is O=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The InChIKey is OEHSQMKCKVJVJJ-AWTIUKJOSA-N. The full InChI is InChI=1S/C28H29BrN2O/c29-26-14-8-7-13-23(26)24-18-30-19-25(24)28(32)31-16-15-22(20-9-3-1-4-10-20)17-27(31)21-11-5-2-6-12-21/h1-14,22,24-25,27,30H,15-19H2/t22-,24+,25-,27+/m1/s1.
What are the key properties of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone has a molecular weight of 489.46 g/mol, XLogP of 5.90, 4 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]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone is sourced from PubChem (CID 57398014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).