[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone

C25H28FN3O2 — CID 86876286

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccn3CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C25H28FN3O2/c1-31-24-10-9-21(18-22(24)26)19-27-14-16-29(17-15-27)25(30)23-8-5-12-28(23)13-11-20-6-3-2-4-7-20/h2-10,12,18H,11,13-17,19H2,1H3
InChIKeyRAWFGDPLZXLAJN-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.84
Rot. Bonds7

About [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone (PubChem CID 86876286) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
PubChem CID86876286
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cccn3CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C25H28FN3O2/c1-31-24-10-9-21(18-22(24)26)19-27-14-16-29(17-15-27)25(30)23-8-5-12-28(23)13-11-20-6-3-2-4-7-20/h2-10,12,18H,11,13-17,19H2,1H3
InChIKeyRAWFGDPLZXLAJN-UHFFFAOYSA-N
XLogP3.84
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone with MolForge

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Related Compounds

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 31329729
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 31329220
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[5-(2-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 37317671
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 31533384

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone (CID 86876286) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cccn3CCc3ccccc3)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The InChIKey is RAWFGDPLZXLAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-31-24-10-9-21(18-22(24)26)19-27-14-16-29(17-15-27)25(30)23-8-5-12-28(23)13-11-20-6-3-2-4-7-20/h2-10,12,18H,11,13-17,19H2,1H3.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone has a molecular weight of 421.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 86876286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).