propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C20H29F3N4O2 — CID 144898875

IUPACpropyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCCOC(=O)N1CCC2(CC(N3CCC(c4ncc(C(F)(F)F)[nH]4)CC3)C2)C1
InChIInChI=1S/C20H29F3N4O2/c1-2-9-29-18(28)27-8-5-19(13-27)10-15(11-19)26-6-3-14(4-7-26)17-24-12-16(25-17)20(21,22)23/h12,14-15H,2-11,13H2,1H3,(H,24,25)
InChIKeyJASVMNHEMMHWQY-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.01
Rot. Bonds4

About propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 144898875) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Namepropyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID144898875
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Namepropyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCCOC(=O)N1CCC2(CC(N3CCC(c4ncc(C(F)(F)F)[nH]4)CC3)C2)C1
InChIInChI=1S/C20H29F3N4O2/c1-2-9-29-18(28)27-8-5-19(13-27)10-15(11-19)26-6-3-14(4-7-26)17-24-12-16(25-17)20(21,22)23/h12,14-15H,2-11,13H2,1H3,(H,24,25)
InChIKeyJASVMNHEMMHWQY-UHFFFAOYSA-N
XLogP4.01
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 144898875) is propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCCOC(=O)N1CCC2(CC(N3CCC(c4ncc(C(F)(F)F)[nH]4)CC3)C2)C1.
What is the InChIKey of propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is JASVMNHEMMHWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-2-9-29-18(28)27-8-5-19(13-27)10-15(11-19)26-6-3-14(4-7-26)17-24-12-16(25-17)20(21,22)23/h12,14-15H,2-11,13H2,1H3,(H,24,25).
What are the key properties of propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 144898875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).