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

C20H26F3NO2 — CID 58381282

IUPAC1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone
SMILESCC(C)N[C@@H]1CCOC[C@H]1CC(=O)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C20H26F3NO2/c1-12(2)24-18-7-8-26-11-14(18)9-19(25)16-6-5-15(20(21,22)23)10-17(16)13-3-4-13/h5-6,10,12-14,18,24H,3-4,7-9,11H2,1-2H3/t14-,18-/m1/s1
InChIKeyNFFSQGZDLYYVNX-RDTXWAMCSA-N
MW369.43 g/mol
LogP4.56
Rot. Bonds6

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

1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone (PubChem CID 58381282) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone
PubChem CID58381282
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone
SMILESCC(C)N[C@@H]1CCOC[C@H]1CC(=O)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C20H26F3NO2/c1-12(2)24-18-7-8-26-11-14(18)9-19(25)16-6-5-15(20(21,22)23)10-17(16)13-3-4-13/h5-6,10,12-14,18,24H,3-4,7-9,11H2,1-2H3/t14-,18-/m1/s1
InChIKeyNFFSQGZDLYYVNX-RDTXWAMCSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
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
2-[(3S,4R)-4-(cyclopropylmethylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
CID 58381280
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 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone?
The IUPAC name of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone (CID 58381282) is 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone.
What is the SMILES notation for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone?
The canonical SMILES for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone is CC(C)N[C@@H]1CCOC[C@H]1CC(=O)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone?
The InChIKey is NFFSQGZDLYYVNX-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H26F3NO2/c1-12(2)24-18-7-8-26-11-14(18)9-19(25)16-6-5-15(20(21,22)23)10-17(16)13-3-4-13/h5-6,10,12-14,18,24H,3-4,7-9,11H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone?
1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone has a molecular weight of 369.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-(propan-2-ylamino)oxan-3-yl]ethanone is sourced from PubChem (CID 58381282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).