[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone

C31H33N4O+ — CID 59563626

IUPAC[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1-c1c[nH][nH+]c1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H32N4O/c36-31(29-21-32-20-28(29)27-14-8-7-13-26(27)25-18-33-34-19-25)35-16-15-24(22-9-3-1-4-10-22)17-30(35)23-11-5-2-6-12-23/h1-14,18-19,24,28-30,32H,15-17,20-21H2,(H,33,34)/p+1/t24-,28-,29+,30+/m0/s1
InChIKeyLVOXMTTUBOXEMQ-DQNAVNAOSA-O
MW477.63 g/mol
LogP4.95
Rot. Bonds5

About [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone

[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone (PubChem CID 59563626) has the molecular formula C31H33N4O+ and a molecular weight of 477.63 g/mol. Its IUPAC name is [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone
PubChem CID59563626
Molecular FormulaC31H33N4O+
Molecular Weight477.63 g/mol
Exact Mass477.26
IUPAC Name[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1-c1c[nH][nH+]c1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H32N4O/c36-31(29-21-32-20-28(29)27-14-8-7-13-26(27)25-18-33-34-19-25)35-16-15-24(22-9-3-1-4-10-22)17-30(35)23-11-5-2-6-12-23/h1-14,18-19,24,28-30,32H,15-17,20-21H2,(H,33,34)/p+1/t24-,28-,29+,30+/m0/s1
InChIKeyLVOXMTTUBOXEMQ-DQNAVNAOSA-O
XLogP4.95
TPSA62.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S)-4-(2-pyrimidin-1-ium-5-ylphenyl)pyrrolidin-3-yl]methanone
CID 143821606
[(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-pyridin-3-ylphenyl)pyrrolidin-3-yl]methanone
CID 42646059
[(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
[(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
[(3S)-3-phenylmorpholin-4-yl]-[(4R)-4-(2-thiophen-3-ylphenyl)pyrrolidin-3-yl]methanone
CID 68765037
[(3S,4R)-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-phenylmorpholin-4-yl]methanone
CID 59563610

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone?
The IUPAC name of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone (CID 59563626) is [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone is O=C([C@@H]1CNC[C@H]1c1ccccc1-c1c[nH][nH+]c1)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone?
The InChIKey is LVOXMTTUBOXEMQ-DQNAVNAOSA-O. The full InChI is InChI=1S/C31H32N4O/c36-31(29-21-32-20-28(29)27-14-8-7-13-26(27)25-18-33-34-19-25)35-16-15-24(22-9-3-1-4-10-22)17-30(35)23-11-5-2-6-12-23/h1-14,18-19,24,28-30,32H,15-17,20-21H2,(H,33,34)/p+1/t24-,28-,29+,30+/m0/s1.
What are the key properties of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone?
[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone has a molecular weight of 477.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[2-(1H-pyrazol-2-ium-4-yl)phenyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 59563626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).