1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C26H32F3N3O3 — CID 55433882

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H32F3N3O3/c1-34-21-9-10-24(35-2)22(16-21)23-4-3-11-32(23)25(33)18-31-14-12-30(13-15-31)17-19-5-7-20(8-6-19)26(27,28)29/h5-10,16,23H,3-4,11-15,17-18H2,1-2H3
InChIKeyLKVVFYBGCPZTAN-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.20
Rot. Bonds7

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 55433882) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID55433882
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H32F3N3O3/c1-34-21-9-10-24(35-2)22(16-21)23-4-3-11-32(23)25(33)18-31-14-12-30(13-15-31)17-19-5-7-20(8-6-19)26(27,28)29/h5-10,16,23H,3-4,11-15,17-18H2,1-2H3
InChIKeyLKVVFYBGCPZTAN-UHFFFAOYSA-N
XLogP4.20
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 17417237
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
2-[4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30623100
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25377631
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25377637
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 55756866
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 176997633
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8754099
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31129739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 55433882) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is LKVVFYBGCPZTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-34-21-9-10-24(35-2)22(16-21)23-4-3-11-32(23)25(33)18-31-14-12-30(13-15-31)17-19-5-7-20(8-6-19)26(27,28)29/h5-10,16,23H,3-4,11-15,17-18H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 491.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55433882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).