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

C21H26F3NO2 — CID 58381252

IUPAC1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESO=C(C[C@H]1COCC[C@@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H26F3NO2/c22-21(23,24)16-5-6-17(18(12-16)14-3-4-14)20(26)11-15-13-27-10-7-19(15)25-8-1-2-9-25/h5-6,12,14-15,19H,1-4,7-11,13H2/t15-,19-/m0/s1
InChIKeyUMSDUSQMZWPTHG-KXBFYZLASA-N
MW381.44 g/mol
LogP4.66
Rot. Bonds5

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

1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone (PubChem CID 58381252) has the molecular formula C21H26F3NO2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
PubChem CID58381252
Molecular FormulaC21H26F3NO2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESO=C(C[C@H]1COCC[C@@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H26F3NO2/c22-21(23,24)16-5-6-17(18(12-16)14-3-4-14)20(26)11-15-13-27-10-7-19(15)25-8-1-2-9-25/h5-6,12,14-15,19H,1-4,7-11,13H2/t15-,19-/m0/s1
InChIKeyUMSDUSQMZWPTHG-KXBFYZLASA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The IUPAC name of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone (CID 58381252) is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone.
What is the SMILES notation for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The canonical SMILES for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone is O=C(C[C@H]1COCC[C@@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The InChIKey is UMSDUSQMZWPTHG-KXBFYZLASA-N. The full InChI is InChI=1S/C21H26F3NO2/c22-21(23,24)16-5-6-17(18(12-16)14-3-4-14)20(26)11-15-13-27-10-7-19(15)25-8-1-2-9-25/h5-6,12,14-15,19H,1-4,7-11,13H2/t15-,19-/m0/s1.
What are the key properties of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone has a molecular weight of 381.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone is sourced from PubChem (CID 58381252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).