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

C21H26F3NO2 — CID 58381280

IUPAC2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1NCC1CC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H26F3NO2/c22-21(23,24)16-5-6-17(18(10-16)14-3-4-14)20(26)9-15-12-27-8-7-19(15)25-11-13-1-2-13/h5-6,10,13-15,19,25H,1-4,7-9,11-12H2/t15-,19-/m1/s1
InChIKeyNALXBLMLUPLKJW-DNVCBOLYSA-N
MW381.44 g/mol
LogP4.56
Rot. Bonds7

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

2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58381280) has the molecular formula C21H26F3NO2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID58381280
Molecular FormulaC21H26F3NO2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1NCC1CC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C21H26F3NO2/c22-21(23,24)16-5-6-17(18(10-16)14-3-4-14)20(26)9-15-12-27-8-7-19(15)25-11-13-1-2-13/h5-6,10,13-15,19,25H,1-4,7-9,11-12H2/t15-,19-/m1/s1
InChIKeyNALXBLMLUPLKJW-DNVCBOLYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]ethanone
CID 58381249
2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
CID 58381250
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381252
1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381258
2-[(3S,4R)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
CID 58381264
1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381266
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone
CID 58381282
1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381284
1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381286
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381289
2-[(3R,4S)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
CID 58381291
1-[2,6-diethyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381296

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone (CID 58381280) is 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone is O=C(C[C@@H]1COCC[C@H]1NCC1CC1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NALXBLMLUPLKJW-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H26F3NO2/c22-21(23,24)16-5-6-17(18(10-16)14-3-4-14)20(26)9-15-12-27-8-7-19(15)25-11-13-1-2-13/h5-6,10,13-15,19,25H,1-4,7-9,11-12H2/t15-,19-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 381.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58381280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).