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

C30H32F2N2O — CID 42863794

IUPAC[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C30H32F2N2O/c31-27-10-4-8-24(17-27)29-21-34(30(35)25-9-5-11-28(32)18-25)20-26(29)19-33-14-12-23(13-15-33)16-22-6-2-1-3-7-22/h1-11,17-18,23,26,29H,12-16,19-21H2
InChIKeySIYWCOBNKLUUIY-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.78
Rot. Bonds6

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

[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 42863794) has the molecular formula C30H32F2N2O and a molecular weight of 474.60 g/mol. Its IUPAC name is [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID42863794
Molecular FormulaC30H32F2N2O
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C30H32F2N2O/c31-27-10-4-8-24(17-27)29-21-34(30(35)25-9-5-11-28(32)18-25)20-26(29)19-33-14-12-23(13-15-33)16-22-6-2-1-3-7-22/h1-11,17-18,23,26,29H,12-16,19-21H2
InChIKeySIYWCOBNKLUUIY-UHFFFAOYSA-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

methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 42863797
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991892
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
phenyl-[3-phenyl-4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 57239149
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991784
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
cyclopropyl-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 46062807
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
[(3R,4R)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92992105
[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92992104

Frequently Asked Questions

What is the IUPAC name of [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone (CID 42863794) is [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2cccc(F)c2)C1.
What is the InChIKey of [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is SIYWCOBNKLUUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O/c31-27-10-4-8-24(17-27)29-21-34(30(35)25-9-5-11-28(32)18-25)20-26(29)19-33-14-12-23(13-15-33)16-22-6-2-1-3-7-22/h1-11,17-18,23,26,29H,12-16,19-21H2.
What are the key properties of [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone?
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-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 [3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 42863794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).