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

C22H28F3NO2 — CID 58381250

IUPAC2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1NC1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C22H28F3NO2/c23-22(24,25)16-7-8-18(19(12-16)14-5-6-14)21(27)11-15-13-28-10-9-20(15)26-17-3-1-2-4-17/h7-8,12,14-15,17,20,26H,1-6,9-11,13H2/t15-,20-/m1/s1
InChIKeyOPSORNKFGOOKMK-FOIQADDNSA-N
MW395.47 g/mol
LogP5.09
Rot. Bonds6

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

2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58381250) has the molecular formula C22H28F3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID58381250
Molecular FormulaC22H28F3NO2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1NC1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C22H28F3NO2/c23-22(24,25)16-7-8-18(19(12-16)14-5-6-14)21(27)11-15-13-28-10-9-20(15)26-17-3-1-2-4-17/h7-8,12,14-15,17,20,26H,1-6,9-11,13H2/t15-,20-/m1/s1
InChIKeyOPSORNKFGOOKMK-FOIQADDNSA-N
XLogP5.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone (CID 58381250) is 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone is O=C(C[C@@H]1COCC[C@H]1NC1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is OPSORNKFGOOKMK-FOIQADDNSA-N. The full InChI is InChI=1S/C22H28F3NO2/c23-22(24,25)16-7-8-18(19(12-16)14-5-6-14)21(27)11-15-13-28-10-9-20(15)26-17-3-1-2-4-17/h7-8,12,14-15,17,20,26H,1-6,9-11,13H2/t15-,20-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone?
2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 395.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(cyclopentylamino)oxan-3-yl]-1-[2-cyclopropyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58381250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).