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

C29H32FN3O2 — CID 42863864

IUPAC(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3ccc(F)cc3)CC2CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H32FN3O2/c1-35-27-9-5-6-23(18-27)28-21-33(29(34)22-10-12-25(30)13-11-22)20-24(28)19-31-14-16-32(17-15-31)26-7-3-2-4-8-26/h2-13,18,24,28H,14-17,19-21H2,1H3
InChIKeyZLLMLHLVONZGMT-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.51
Rot. Bonds6

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

(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 42863864) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID42863864
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C2CN(C(=O)c3ccc(F)cc3)CC2CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C29H32FN3O2/c1-35-27-9-5-6-23(18-27)28-21-33(29(34)22-10-12-25(30)13-11-22)20-24(28)19-31-14-16-32(17-15-31)26-7-3-2-4-8-26/h2-13,18,24,28H,14-17,19-21H2,1H3
InChIKeyZLLMLHLVONZGMT-UHFFFAOYSA-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

[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
[(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-(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
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 46062656
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863805
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-1-yl]-phenylmethanone
CID 42863852
1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 92992141
[(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 (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 42863864) is (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is COc1cccc(C2CN(C(=O)c3ccc(F)cc3)CC2CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZLLMLHLVONZGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-35-27-9-5-6-23(18-27)28-21-33(29(34)22-10-12-25(30)13-11-22)20-24(28)19-31-14-16-32(17-15-31)26-7-3-2-4-8-26/h2-13,18,24,28H,14-17,19-21H2,1H3.
What are the key properties of (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]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 (4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42863864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).