1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone

C22H30F3NO2 — CID 58381296

IUPAC1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESCCc1cc(C(F)(F)F)cc(CC)c1C(=O)C[C@@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C22H30F3NO2/c1-3-15-11-18(22(23,24)25)12-16(4-2)21(15)20(27)13-17-14-28-10-7-19(17)26-8-5-6-9-26/h11-12,17,19H,3-10,13-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyQDPCAGHQFICOBU-IEBWSBKVSA-N
MW397.48 g/mol
LogP4.90
Rot. Bonds6

About 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone

1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone (PubChem CID 58381296) has the molecular formula C22H30F3NO2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
PubChem CID58381296
Molecular FormulaC22H30F3NO2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESCCc1cc(C(F)(F)F)cc(CC)c1C(=O)C[C@@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C22H30F3NO2/c1-3-15-11-18(22(23,24)25)12-16(4-2)21(15)20(27)13-17-14-28-10-7-19(17)26-8-5-6-9-26/h11-12,17,19H,3-10,13-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyQDPCAGHQFICOBU-IEBWSBKVSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 58062908
CID 58062908
CID 58062950
CID 58062950
CID 58062967
CID 58062967
CID 58062972
CID 58062972
CID 58062987
CID 58062987
CID 58062989
CID 58062989
CID 58381249
CID 58381249
CID 58381250
CID 58381250
CID 58381252
CID 58381252
CID 58381258
CID 58381258
CID 58381264
CID 58381264
CID 58381266
CID 58381266

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The IUPAC name of 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone (CID 58381296) is 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone.
What is the SMILES notation for 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The canonical SMILES for 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone is CCc1cc(C(F)(F)F)cc(CC)c1C(=O)C[C@@H]1COCC[C@H]1N1CCCC1.
What is the InChIKey of 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The InChIKey is QDPCAGHQFICOBU-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H30F3NO2/c1-3-15-11-18(22(23,24)25)12-16(4-2)21(15)20(27)13-17-14-28-10-7-19(17)26-8-5-6-9-26/h11-12,17,19H,3-10,13-14H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone is sourced from PubChem (CID 58381296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).