[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone

C32H33N4O+ — CID 143821606

IUPAC[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CNCC1c1ccccc1-c1cnc[nH+]c1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H32N4O/c37-32(30-21-33-20-29(30)28-14-8-7-13-27(28)26-18-34-22-35-19-26)36-16-15-25(23-9-3-1-4-10-23)17-31(36)24-11-5-2-6-12-24/h1-14,18-19,22,25,29-31,33H,15-17,20-21H2/p+1/t25-,29?,30+,31+/m0/s1
InChIKeyIANBGBOILLAXPI-UCDLNKOESA-O
MW489.64 g/mol
LogP5.01
Rot. Bonds5

About [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone

[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone (PubChem CID 143821606) has the molecular formula C32H33N4O+ and a molecular weight of 489.64 g/mol. Its IUPAC name is [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone
PubChem CID143821606
Molecular FormulaC32H33N4O+
Molecular Weight489.64 g/mol
Exact Mass489.26
IUPAC Name[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CNCC1c1ccccc1-c1cnc[nH+]c1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H32N4O/c37-32(30-21-33-20-29(30)28-14-8-7-13-27(28)26-18-34-22-35-19-26)36-16-15-25(23-9-3-1-4-10-23)17-31(36)24-11-5-2-6-12-24/h1-14,18-19,22,25,29-31,33H,15-17,20-21H2/p+1/t25-,29?,30+,31+/m0/s1
InChIKeyIANBGBOILLAXPI-UCDLNKOESA-O
XLogP5.01
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-(2-pyridin-3-ylphenyl)pyrrolidin-3-yl]methanone
CID 42646059
[(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,4R)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-[2-(1H-pyrazol-4-yl)phenyl]pyrrolidin-3-yl]methanone
CID 68768939
[(3S,4R)-4-(2-cyclopropylphenyl)pyrrolidin-3-yl]-[(2R,4S)-2,4-diphenylpiperidin-1-yl]methanone
CID 42646547
[(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-bromophenyl)pyrrolidin-3-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone
CID 59563609
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(4-methyl-2-phenylpiperidin-1-yl)methanone
CID 59563628
(2,4-diphenylpiperidin-1-yl)-[(3S)-4-[3-(methoxymethyl)phenyl]pyrrolidin-3-yl]methanone
CID 143821628
[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
CID 59563610
[(3S,4R)-4-[2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
CID 42647032
[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone
CID 71204800
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-(2-phenyl-4-propylpiperidin-1-yl)methanone
CID 59563656

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone (CID 143821606) is [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone is O=C([C@@H]1CNCC1c1ccccc1-c1cnc[nH+]c1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone?
The InChIKey is IANBGBOILLAXPI-UCDLNKOESA-O. The full InChI is InChI=1S/C32H32N4O/c37-32(30-21-33-20-29(30)28-14-8-7-13-27(28)26-18-34-22-35-19-26)36-16-15-25(23-9-3-1-4-10-23)17-31(36)24-11-5-2-6-12-24/h1-14,18-19,22,25,29-31,33H,15-17,20-21H2/p+1/t25-,29?,30+,31+/m0/s1.
What are the key properties of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone?
[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone has a molecular weight of 489.64 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 143821606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).