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

C23H27BrN2O — CID 59563609

IUPAC[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone
SMILESCC1CC(c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@H]1c1ccccc1Br
InChIInChI=1S/C23H27BrN2O/c1-16-13-18(17-7-3-2-4-8-17)11-12-26(16)23(27)21-15-25-14-20(21)19-9-5-6-10-22(19)24/h2-10,16,18,20-21,25H,11-15H2,1H3/t16?,18?,20-,21+/m0/s1
InChIKeyRCMKYEPSQQPZLO-LNHIOMRXSA-N
MW427.39 g/mol
LogP4.55
Rot. Bonds3

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

[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone (PubChem CID 59563609) 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]-(2-methyl-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone
PubChem CID59563609
Molecular FormulaC23H27BrN2O
Molecular Weight427.39 g/mol
Exact Mass426.13
IUPAC Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone
SMILESCC1CC(c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@H]1c1ccccc1Br
InChIInChI=1S/C23H27BrN2O/c1-16-13-18(17-7-3-2-4-8-17)11-12-26(16)23(27)21-15-25-14-20(21)19-9-5-6-10-22(19)24/h2-10,16,18,20-21,25H,11-15H2,1H3/t16?,18?,20-,21+/m0/s1
InChIKeyRCMKYEPSQQPZLO-LNHIOMRXSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone
CID 59563628
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone
CID 59563656
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone
CID 59563637
[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone
CID 42646547
[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-(2-pyridin-3-ylphenyl)pyrrolidin-3-yl]methanone
CID 42646059
[(2R,4R)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-[2-(1H-pyrazol-4-yl)phenyl]pyrrolidin-3-yl]methanone
CID 68768939
[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone
CID 59563626
[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone
CID 143821606
(2,4-diphenylpiperidin-1-yl)-[(3S)-4-[3-(methoxymethyl)phenyl]pyrrolidin-3-yl]methanone
CID 143821628
(2-methyl-4-phenylpiperidin-1-yl)-(oxolan-3-yl)methanone
CID 122139809
[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone
CID 71204800
(2-methylpiperazin-1-yl)-(2-phenylcyclopropyl)methanone
CID 81478367

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone (CID 59563609) is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone is CC1CC(c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@H]1c1ccccc1Br.
What is the InChIKey of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone?
The InChIKey is RCMKYEPSQQPZLO-LNHIOMRXSA-N. The full InChI is InChI=1S/C23H27BrN2O/c1-16-13-18(17-7-3-2-4-8-17)11-12-26(16)23(27)21-15-25-14-20(21)19-9-5-6-10-22(19)24/h2-10,16,18,20-21,25H,11-15H2,1H3/t16?,18?,20-,21+/m0/s1.
What are the key properties of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone?
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone has a molecular weight of 427.39 g/mol, XLogP of 4.55, 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-methyl-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 59563609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).