2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone

C24H30FN3O2 — CID 45356192

IUPAC2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CN2CCN(C(C(=O)N3CCCC3)c3ccccc3)CC2)cc1F
InChIInChI=1S/C24H30FN3O2/c1-30-22-10-9-19(17-21(22)25)18-26-13-15-27(16-14-26)23(20-7-3-2-4-8-20)24(29)28-11-5-6-12-28/h2-4,7-10,17,23H,5-6,11-16,18H2,1H3
InChIKeyACPRYDOBKANVKK-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone

2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 45356192) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID45356192
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(CN2CCN(C(C(=O)N3CCCC3)c3ccccc3)CC2)cc1F
InChIInChI=1S/C24H30FN3O2/c1-30-22-10-9-19(17-21(22)25)18-26-13-15-27(16-14-26)23(20-7-3-2-4-8-20)24(29)28-11-5-6-12-28/h2-4,7-10,17,23H,5-6,11-16,18H2,1H3
InChIKeyACPRYDOBKANVKK-UHFFFAOYSA-N
XLogP3.32
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 46614027
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 8774476
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 86885851
4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 87002643
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 46422062
1-(2,6-dimethylmorpholin-4-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 51199757

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 45356192) is 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone is COc1ccc(CN2CCN(C(C(=O)N3CCCC3)c3ccccc3)CC2)cc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is ACPRYDOBKANVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-30-22-10-9-19(17-21(22)25)18-26-13-15-27(16-14-26)23(20-7-3-2-4-8-20)24(29)28-11-5-6-12-28/h2-4,7-10,17,23H,5-6,11-16,18H2,1H3.
What are the key properties of 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone?
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 411.52 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 45356192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).