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

C21H25F6NO — CID 58062950

IUPAC1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone
SMILESCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@@H]1CCC[C@@H]1N1CCCC1
InChIInChI=1S/C21H25F6NO/c1-2-13-10-15(20(22,23)24)12-16(21(25,26)27)19(13)18(29)11-14-6-5-7-17(14)28-8-3-4-9-28/h10,12,14,17H,2-9,11H2,1H3/t14-,17-/m0/s1
InChIKeyDTUXBDKREDQNFB-YOEHRIQHSA-N
MW421.43 g/mol
LogP6.12
Rot. Bonds5

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

1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone (PubChem CID 58062950) has the molecular formula C21H25F6NO and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone
PubChem CID58062950
Molecular FormulaC21H25F6NO
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone
SMILESCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@@H]1CCC[C@@H]1N1CCCC1
InChIInChI=1S/C21H25F6NO/c1-2-13-10-15(20(22,23)24)12-16(21(25,26)27)19(13)18(29)11-14-6-5-7-17(14)28-8-3-4-9-28/h10,12,14,17H,2-9,11H2,1H3/t14-,17-/m0/s1
InChIKeyDTUXBDKREDQNFB-YOEHRIQHSA-N
XLogP6.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The IUPAC name of 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone (CID 58062950) is 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone.
What is the SMILES notation for 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The canonical SMILES for 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone is CCc1cc(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-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
The InChIKey is DTUXBDKREDQNFB-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H25F6NO/c1-2-13-10-15(20(22,23)24)12-16(21(25,26)27)19(13)18(29)11-14-6-5-7-17(14)28-8-3-4-9-28/h10,12,14,17H,2-9,11H2,1H3/t14-,17-/m0/s1.
What are the key properties of 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone?
1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone has a molecular weight of 421.43 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4,6-bis(trifluoromethyl)phenyl]-2-[(1S,2S)-2-pyrrolidin-1-ylcyclopentyl]ethanone is sourced from PubChem (CID 58062950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).