[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C30H32F2N2O — CID 92991705

IUPAC[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@@H](CN2CCC(Cc3ccccc3)CC2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C30H32F2N2O/c31-27-10-6-24(7-11-27)29-21-34(30(35)25-8-12-28(32)13-9-25)20-26(29)19-33-16-14-23(15-17-33)18-22-4-2-1-3-5-22/h1-13,23,26,29H,14-21H2/t26-,29+/m1/s1
InChIKeyWXETUZXRVQWMJO-UHSQPCAPSA-N
MW474.60 g/mol
LogP5.78
Rot. Bonds6

About [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 92991705) has the molecular formula C30H32F2N2O and a molecular weight of 474.60 g/mol. Its IUPAC name is [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID92991705
Molecular FormulaC30H32F2N2O
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@@H](CN2CCC(Cc3ccccc3)CC2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C30H32F2N2O/c31-27-10-6-24(7-11-27)29-21-34(30(35)25-8-12-28(32)13-9-25)20-26(29)19-33-16-14-23(15-17-33)18-22-4-2-1-3-5-22/h1-13,23,26,29H,14-21H2/t26-,29+/m1/s1
InChIKeyWXETUZXRVQWMJO-UHSQPCAPSA-N
XLogP5.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991892
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
(4-fluorophenyl)-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 42863664
phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 57239149
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 46062656
methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 42863797
(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 92991644
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70203150
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 92991705) is [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C[C@@H](CN2CCC(Cc3ccccc3)CC2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is WXETUZXRVQWMJO-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H32F2N2O/c31-27-10-6-24(7-11-27)29-21-34(30(35)25-8-12-28(32)13-9-25)20-26(29)19-33-16-14-23(15-17-33)18-22-4-2-1-3-5-22/h1-13,23,26,29H,14-21H2/t26-,29+/m1/s1.
What are the key properties of [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 474.60 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 92991705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).