2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride

C16H25Cl2F3N4O2 — CID 120800941

IUPAC2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1)C1CCOCC1
InChIInChI=1S/C16H23F3N4O2.2ClH/c17-16(18,19)12-9-21-14(22-12)11-1-5-23(6-2-11)15(24)13(20)10-3-7-25-8-4-10;;/h9-11,13H,1-8,20H2,(H,21,22);2*1H
InChIKeyUKJHRFQNQDKWGF-UHFFFAOYSA-N
MW433.30 g/mol
LogP2.73
Rot. Bonds3

About 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride

2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 120800941) has the molecular formula C16H25Cl2F3N4O2 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride
PubChem CID120800941
Molecular FormulaC16H25Cl2F3N4O2
Molecular Weight433.30 g/mol
Exact Mass432.13
IUPAC Name2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1)C1CCOCC1
InChIInChI=1S/C16H23F3N4O2.2ClH/c17-16(18,19)12-9-21-14(22-12)11-1-5-23(6-2-11)15(24)13(20)10-3-7-25-8-4-10;;/h9-11,13H,1-8,20H2,(H,21,22);2*1H
InChIKeyUKJHRFQNQDKWGF-UHFFFAOYSA-N
XLogP2.73
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride (CID 120800941) is 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride is Cl.Cl.NC(C(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is UKJHRFQNQDKWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2.2ClH/c17-16(18,19)12-9-21-14(22-12)11-1-5-23(6-2-11)15(24)13(20)10-3-7-25-8-4-10;;/h9-11,13H,1-8,20H2,(H,21,22);2*1H.
What are the key properties of 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride?
2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 433.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(oxan-4-yl)-1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120800941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).