[(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone

C35H36N2O — CID 102020312

IUPAC[(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone
SMILESO=C(c1cccc(-c2ccccc2)c1)[C@H]1CN(Cc2ccccc2)C[C@@H]1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C35H36N2O/c38-35(32-18-10-17-31(23-32)29-15-8-3-9-16-29)33-25-36(24-27-11-4-1-5-12-27)26-34(33)37-21-19-30(20-22-37)28-13-6-2-7-14-28/h1-18,23,30,33-34H,19-22,24-26H2/t33-,34-/m0/s1
InChIKeyULTZKQWHUGOXQB-HEVIKAOCSA-N
MW500.69 g/mol
LogP6.92
Rot. Bonds7

About [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone

[(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone (PubChem CID 102020312) has the molecular formula C35H36N2O and a molecular weight of 500.69 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone
PubChem CID102020312
Molecular FormulaC35H36N2O
Molecular Weight500.69 g/mol
Exact Mass500.28
IUPAC Name[(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone
SMILESO=C(c1cccc(-c2ccccc2)c1)[C@H]1CN(Cc2ccccc2)C[C@@H]1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C35H36N2O/c38-35(32-18-10-17-31(23-32)29-15-8-3-9-16-29)33-25-36(24-27-11-4-1-5-12-27)26-34(33)37-21-19-30(20-22-37)28-13-6-2-7-14-28/h1-18,23,30,33-34H,19-22,24-26H2/t33-,34-/m0/s1
InChIKeyULTZKQWHUGOXQB-HEVIKAOCSA-N
XLogP6.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
(3R,4R)-1-[(3-methylphenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 10451433
(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
CID 52949024
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
CID 11743349
[3-[(3-phenylazetidin-1-yl)methyl]phenyl]methanol
CID 104549638
(3R,4R)-1-[(4-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
CID 10410357
(5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl)-phenylmethanone;(5-benzoyl-1-methyl-4-phenylpiperidin-3-yl)-phenylmethanone;dimethyl 1-benzyl-4-phenylpiperidine-3,5-dicarboxylate
CID 87726084

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone?
The IUPAC name of [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone (CID 102020312) is [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone?
The canonical SMILES for [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone is O=C(c1cccc(-c2ccccc2)c1)[C@H]1CN(Cc2ccccc2)C[C@@H]1N1CCC(c2ccccc2)CC1.
What is the InChIKey of [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone?
The InChIKey is ULTZKQWHUGOXQB-HEVIKAOCSA-N. The full InChI is InChI=1S/C35H36N2O/c38-35(32-18-10-17-31(23-32)29-15-8-3-9-16-29)33-25-36(24-27-11-4-1-5-12-27)26-34(33)37-21-19-30(20-22-37)28-13-6-2-7-14-28/h1-18,23,30,33-34H,19-22,24-26H2/t33-,34-/m0/s1.
What are the key properties of [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone?
[(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone has a molecular weight of 500.69 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone is sourced from PubChem (CID 102020312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).