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

C20H23F6NO — CID 58062987

IUPAC1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@H]1CCC[C@H]1N1CCCC1
InChIInChI=1S/C20H23F6NO/c1-12-9-14(19(21,22)23)11-15(20(24,25)26)18(12)17(28)10-13-5-4-6-16(13)27-7-2-3-8-27/h9,11,13,16H,2-8,10H2,1H3/t13-,16-/m1/s1
InChIKeyDAXXUQHPQOPHLS-CZUORRHYSA-N
MW407.40 g/mol
LogP5.87
Rot. Bonds4

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

1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone (PubChem CID 58062987) has the molecular formula C20H23F6NO and a molecular weight of 407.40 g/mol. Its IUPAC name is 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone
PubChem CID58062987
Molecular FormulaC20H23F6NO
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@H]1CCC[C@H]1N1CCCC1
InChIInChI=1S/C20H23F6NO/c1-12-9-14(19(21,22)23)11-15(20(24,25)26)18(12)17(28)10-13-5-4-6-16(13)27-7-2-3-8-27/h9,11,13,16H,2-8,10H2,1H3/t13-,16-/m1/s1
InChIKeyDAXXUQHPQOPHLS-CZUORRHYSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The IUPAC name of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone (CID 58062987) is 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone.
What is the SMILES notation for 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The canonical SMILES for 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@H]1CCC[C@H]1N1CCCC1.
What is the InChIKey of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The InChIKey is DAXXUQHPQOPHLS-CZUORRHYSA-N. The full InChI is InChI=1S/C20H23F6NO/c1-12-9-14(19(21,22)23)11-15(20(24,25)26)18(12)17(28)10-13-5-4-6-16(13)27-7-2-3-8-27/h9,11,13,16H,2-8,10H2,1H3/t13-,16-/m1/s1.
What are the key properties of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone has a molecular weight of 407.40 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1R,2R)-2-pyrrolidin-1-ylcyclopentyl]ethanone is sourced from PubChem (CID 58062987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).