1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

C14H21F3N4O2 — CID 122546687

IUPAC1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN(C)[C@H]1CCN(C(=O)CC(O)c2nccn2CC(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O2/c1-19(2)10-3-5-20(8-10)12(23)7-11(22)13-18-4-6-21(13)9-14(15,16)17/h4,6,10-11,22H,3,5,7-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyFACRIXUOTNYOMQ-VUWPPUDQSA-N
MW334.34 g/mol
LogP1.03
Rot. Bonds5

About 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (PubChem CID 122546687) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
PubChem CID122546687
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN(C)[C@H]1CCN(C(=O)CC(O)c2nccn2CC(F)(F)F)C1
InChIInChI=1S/C14H21F3N4O2/c1-19(2)10-3-5-20(8-10)12(23)7-11(22)13-18-4-6-21(13)9-14(15,16)17/h4,6,10-11,22H,3,5,7-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyFACRIXUOTNYOMQ-VUWPPUDQSA-N
XLogP1.03
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (CID 122546687) is 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is CN(C)[C@H]1CCN(C(=O)CC(O)c2nccn2CC(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The InChIKey is FACRIXUOTNYOMQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-19(2)10-3-5-20(8-10)12(23)7-11(22)13-18-4-6-21(13)9-14(15,16)17/h4,6,10-11,22H,3,5,7-9H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one has a molecular weight of 334.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is sourced from PubChem (CID 122546687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).