(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one

C15H23F3N4O — CID 164637047

IUPAC(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
SMILESC[C@@H](C(=O)N1CCC(Cc2ncc[nH]2)CC1)N(C)CC(F)(F)F
InChIInChI=1S/C15H23F3N4O/c1-11(21(2)10-15(16,17)18)14(23)22-7-3-12(4-8-22)9-13-19-5-6-20-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyPVEJTPLOHQMWTM-NSHDSACASA-N
MW332.37 g/mol
LogP2.07
Rot. Bonds5

About (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one

(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one (PubChem CID 164637047) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
PubChem CID164637047
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
SMILESC[C@@H](C(=O)N1CCC(Cc2ncc[nH]2)CC1)N(C)CC(F)(F)F
InChIInChI=1S/C15H23F3N4O/c1-11(21(2)10-15(16,17)18)14(23)22-7-3-12(4-8-22)9-13-19-5-6-20-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyPVEJTPLOHQMWTM-NSHDSACASA-N
XLogP2.07
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The IUPAC name of (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one (CID 164637047) is (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The canonical SMILES for (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one is C[C@@H](C(=O)N1CCC(Cc2ncc[nH]2)CC1)N(C)CC(F)(F)F.
What is the InChIKey of (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The InChIKey is PVEJTPLOHQMWTM-NSHDSACASA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-11(21(2)10-15(16,17)18)14(23)22-7-3-12(4-8-22)9-13-19-5-6-20-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
(2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one has a molecular weight of 332.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one is sourced from PubChem (CID 164637047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).