1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone

C20H26F3NO — CID 58062967

IUPAC1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone
SMILESCc1cc(C(F)(F)F)cc(C)c1C(=O)C[C@H]1CCC[C@H]1N1CCCC1
InChIInChI=1S/C20H26F3NO/c1-13-10-16(20(21,22)23)11-14(2)19(13)18(25)12-15-6-5-7-17(15)24-8-3-4-9-24/h10-11,15,17H,3-9,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyUGLWOIUJBHLCIP-NVXWUHKLSA-N
MW353.43 g/mol
LogP5.16
Rot. Bonds4

About 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone

1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone (PubChem CID 58062967) has the molecular formula C20H26F3NO and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone
PubChem CID58062967
Molecular FormulaC20H26F3NO
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone
SMILESCc1cc(C(F)(F)F)cc(C)c1C(=O)C[C@H]1CCC[C@H]1N1CCCC1
InChIInChI=1S/C20H26F3NO/c1-13-10-16(20(21,22)23)11-14(2)19(13)18(25)12-15-6-5-7-17(15)24-8-3-4-9-24/h10-11,15,17H,3-9,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyUGLWOIUJBHLCIP-NVXWUHKLSA-N
XLogP5.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The IUPAC name of 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone (CID 58062967) is 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone.
What is the SMILES notation for 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The canonical SMILES for 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone is Cc1cc(C(F)(F)F)cc(C)c1C(=O)C[C@H]1CCC[C@H]1N1CCCC1.
What is the InChIKey of 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The InChIKey is UGLWOIUJBHLCIP-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H26F3NO/c1-13-10-16(20(21,22)23)11-14(2)19(13)18(25)12-15-6-5-7-17(15)24-8-3-4-9-24/h10-11,15,17H,3-9,12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone has a molecular weight of 353.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone is sourced from PubChem (CID 58062967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).