[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C29H32FN3O2 — CID 92991644

IUPAC[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](CN3CCN(c4ccc(F)cc4)CC3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C29H32FN3O2/c1-35-27-13-7-23(8-14-27)29(34)33-20-24(28(21-33)22-5-3-2-4-6-22)19-31-15-17-32(18-16-31)26-11-9-25(30)10-12-26/h2-14,24,28H,15-21H2,1H3/t24-,28+/m1/s1
InChIKeyXWPJUDQLQBSVMU-YWEHKCAJSA-N
MW473.59 g/mol
LogP4.51
Rot. Bonds6

About [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 92991644) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID92991644
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](CN3CCN(c4ccc(F)cc4)CC3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C29H32FN3O2/c1-35-27-13-7-23(8-14-27)29(34)33-20-24(28(21-33)22-5-3-2-4-6-22)19-31-15-17-32(18-16-31)26-11-9-25(30)10-12-26/h2-14,24,28H,15-21H2,1H3/t24-,28+/m1/s1
InChIKeyXWPJUDQLQBSVMU-YWEHKCAJSA-N
XLogP4.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 46062656
(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
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863877
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
cyclopentyl-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 46062658
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42862684
[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-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 92991644) is [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@@H](CN3CCN(c4ccc(F)cc4)CC3)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is XWPJUDQLQBSVMU-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-35-27-13-7-23(8-14-27)29(34)33-20-24(28(21-33)22-5-3-2-4-6-22)19-31-15-17-32(18-16-31)26-11-9-25(30)10-12-26/h2-14,24,28H,15-21H2,1H3/t24-,28+/m1/s1.
What are the key properties of [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 473.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 92991644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).