1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone

C26H28F3N3O3 — CID 55756866

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C26H28F3N3O3/c1-16-21(17(2)32(30-16)19-8-5-7-18(13-19)26(27,28)29)15-25(33)31-12-6-9-23(31)22-14-20(34-3)10-11-24(22)35-4/h5,7-8,10-11,13-14,23H,6,9,12,15H2,1-4H3
InChIKeyGYOXSKFEVWJJRR-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.43
Rot. Bonds6

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone (PubChem CID 55756866) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
PubChem CID55756866
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C26H28F3N3O3/c1-16-21(17(2)32(30-16)19-8-5-7-18(13-19)26(27,28)29)15-25(33)31-12-6-9-23(31)22-14-20(34-3)10-11-24(22)35-4/h5,7-8,10-11,13-14,23H,6,9,12,15H2,1-4H3
InChIKeyGYOXSKFEVWJJRR-UHFFFAOYSA-N
XLogP5.43
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 100659071
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 55433882
N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46542117
N-cyclopropyl-2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-2-oxoacetamide
CID 60517851
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 78883964
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 17427218
ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate
CID 56550662
1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 176997633
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636836
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone (CID 55756866) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
The InChIKey is GYOXSKFEVWJJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-16-21(17(2)32(30-16)19-8-5-7-18(13-19)26(27,28)29)15-25(33)31-12-6-9-23(31)22-14-20(34-3)10-11-24(22)35-4/h5,7-8,10-11,13-14,23H,6,9,12,15H2,1-4H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone has a molecular weight of 487.52 g/mol, XLogP of 5.43, 6 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-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 55756866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).