[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone

C29H32FN3O — CID 46062656

IUPAC[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(CN3CCN(c4ccc(F)cc4)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C29H32FN3O/c1-22-7-9-24(10-8-22)29(34)33-20-25(28(21-33)23-5-3-2-4-6-23)19-31-15-17-32(18-16-31)27-13-11-26(30)12-14-27/h2-14,25,28H,15-21H2,1H3
InChIKeyBIBQDEBNNDMLLW-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.81
Rot. Bonds5

About [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone

[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 46062656) has the molecular formula C29H32FN3O and a molecular weight of 457.59 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
PubChem CID46062656
Molecular FormulaC29H32FN3O
Molecular Weight457.59 g/mol
Exact Mass457.25
IUPAC Name[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC(CN3CCN(c4ccc(F)cc4)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C29H32FN3O/c1-22-7-9-24(10-8-22)29(34)33-20-25(28(21-33)23-5-3-2-4-6-23)19-31-15-17-32(18-16-31)27-13-11-26(30)12-14-27/h2-14,25,28H,15-21H2,1H3
InChIKeyBIBQDEBNNDMLLW-UHFFFAOYSA-N
XLogP4.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 92991644
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864
(4-methylphenyl)-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70200360
cyclopentyl-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 46062658
[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863805
(4-fluorophenyl)-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 42863664
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 42863747
[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863877

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone (CID 46062656) is [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC(CN3CCN(c4ccc(F)cc4)CC3)C(c3ccccc3)C2)cc1.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is BIBQDEBNNDMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O/c1-22-7-9-24(10-8-22)29(34)33-20-25(28(21-33)23-5-3-2-4-6-23)19-31-15-17-32(18-16-31)27-13-11-26(30)12-14-27/h2-14,25,28H,15-21H2,1H3.
What are the key properties of [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 457.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46062656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).