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

C23H27BrN2O — CID 59563628

IUPAC[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccccc2Br)C(c2ccccc2)C1
InChIInChI=1S/C23H27BrN2O/c1-16-11-12-26(22(13-16)17-7-3-2-4-8-17)23(27)20-15-25-14-19(20)18-9-5-6-10-21(18)24/h2-10,16,19-20,22,25H,11-15H2,1H3/t16?,19-,20+,22?/m0/s1
InChIKeyYGPZYXICTZCLQI-DXWLRKQOSA-N
MW427.39 g/mol
LogP4.75
Rot. Bonds3

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

[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone (PubChem CID 59563628) has the molecular formula C23H27BrN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone
PubChem CID59563628
Molecular FormulaC23H27BrN2O
Molecular Weight427.39 g/mol
Exact Mass426.13
IUPAC Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccccc2Br)C(c2ccccc2)C1
InChIInChI=1S/C23H27BrN2O/c1-16-11-12-26(22(13-16)17-7-3-2-4-8-17)23(27)20-15-25-14-19(20)18-9-5-6-10-21(18)24/h2-10,16,19-20,22,25H,11-15H2,1H3/t16?,19-,20+,22?/m0/s1
InChIKeyYGPZYXICTZCLQI-DXWLRKQOSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.75
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]-(4-methyl-2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone (CID 59563628) is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone is CC1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccccc2Br)C(c2ccccc2)C1.
What is the InChIKey of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone?
The InChIKey is YGPZYXICTZCLQI-DXWLRKQOSA-N. The full InChI is InChI=1S/C23H27BrN2O/c1-16-11-12-26(22(13-16)17-7-3-2-4-8-17)23(27)20-15-25-14-19(20)18-9-5-6-10-21(18)24/h2-10,16,19-20,22,25H,11-15H2,1H3/t16?,19-,20+,22?/m0/s1.
What are the key properties of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone?
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone has a molecular weight of 427.39 g/mol, XLogP of 4.75, 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]-(4-methyl-2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 59563628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).