[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride

C15H23Cl2F3N4O2 — CID 120800939

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)O1
InChIInChI=1S/C15H21F3N4O2.2ClH/c16-15(17,18)12-8-20-13(21-12)9-3-5-22(6-4-9)14(23)11-2-1-10(7-19)24-11;;/h8-11H,1-7,19H2,(H,20,21);2*1H/t10-,11+;;/m1../s1
InChIKeyCVPUVNVXDXXRRG-OXPNAJOUSA-N
MW419.28 g/mol
LogP2.48
Rot. Bonds3

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride (PubChem CID 120800939) has the molecular formula C15H23Cl2F3N4O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride
PubChem CID120800939
Molecular FormulaC15H23Cl2F3N4O2
Molecular Weight419.28 g/mol
Exact Mass418.12
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)O1
InChIInChI=1S/C15H21F3N4O2.2ClH/c16-15(17,18)12-8-20-13(21-12)9-3-5-22(6-4-9)14(23)11-2-1-10(7-19)24-11;;/h8-11H,1-7,19H2,(H,20,21);2*1H/t10-,11+;;/m1../s1
InChIKeyCVPUVNVXDXXRRG-OXPNAJOUSA-N
XLogP2.48
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride (CID 120800939) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is CVPUVNVXDXXRRG-OXPNAJOUSA-N. The full InChI is InChI=1S/C15H21F3N4O2.2ClH/c16-15(17,18)12-8-20-13(21-12)9-3-5-22(6-4-9)14(23)11-2-1-10(7-19)24-11;;/h8-11H,1-7,19H2,(H,20,21);2*1H/t10-,11+;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 419.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120800939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).