1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone

C21H26F3NO3 — CID 58381249

IUPAC1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1N1CCC(O)C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H26F3NO3/c22-21(23,24)15-3-4-17(18(10-15)13-1-2-13)20(27)9-14-12-28-8-6-19(14)25-7-5-16(26)11-25/h3-4,10,13-14,16,19,26H,1-2,5-9,11-12H2/t14-,16?,19-/m1/s1
InChIKeyLSOQZIABDYADRF-WDOBJEIGSA-N
MW397.44 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone

1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone (PubChem CID 58381249) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone
PubChem CID58381249
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1N1CCC(O)C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H26F3NO3/c22-21(23,24)15-3-4-17(18(10-15)13-1-2-13)20(27)9-14-12-28-8-6-19(14)25-7-5-16(26)11-25/h3-4,10,13-14,16,19,26H,1-2,5-9,11-12H2/t14-,16?,19-/m1/s1
InChIKeyLSOQZIABDYADRF-WDOBJEIGSA-N
XLogP3.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 58381250
CID 58381250
CID 58381252
CID 58381252
CID 58381258
CID 58381258
CID 58381264
CID 58381264
CID 58381266
CID 58381266
CID 58381280
CID 58381280
CID 58381282
CID 58381282
CID 58381284
CID 58381284
CID 58381286
CID 58381286
CID 58381289
CID 58381289
CID 58381291
CID 58381291
CID 58381296
CID 58381296

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone?
The IUPAC name of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone (CID 58381249) is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone.
What is the SMILES notation for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone?
The canonical SMILES for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone is O=C(C[C@@H]1COCC[C@H]1N1CCC(O)C1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone?
The InChIKey is LSOQZIABDYADRF-WDOBJEIGSA-N. The full InChI is InChI=1S/C21H26F3NO3/c22-21(23,24)15-3-4-17(18(10-15)13-1-2-13)20(27)9-14-12-28-8-6-19(14)25-7-5-16(26)11-25/h3-4,10,13-14,16,19,26H,1-2,5-9,11-12H2/t14-,16?,19-/m1/s1.
What are the key properties of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone?
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone has a molecular weight of 397.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone is sourced from PubChem (CID 58381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).