tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C19H26F3N3O2 — CID 66701017

IUPACtert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)27-16(26)25-11-7-18(13-25)5-9-24(10-6-18)15-4-8-23-12-14(15)19(20,21)22/h4,8,12H,5-7,9-11,13H2,1-3H3
InChIKeyDYHBKVFSXHOXIU-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.33
Rot. Bonds1

About tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 66701017) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID66701017
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Nametert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ccncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)27-16(26)25-11-7-18(13-25)5-9-24(10-6-18)15-4-8-23-12-14(15)19(20,21)22/h4,8,12H,5-7,9-11,13H2,1-3H3
InChIKeyDYHBKVFSXHOXIU-UHFFFAOYSA-N
XLogP4.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 66701017) is tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3ccncc3C(F)(F)F)CC2)C1.
What is the InChIKey of tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is DYHBKVFSXHOXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-17(2,3)27-16(26)25-11-7-18(13-25)5-9-24(10-6-18)15-4-8-23-12-14(15)19(20,21)22/h4,8,12H,5-7,9-11,13H2,1-3H3.
What are the key properties of tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[3-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 66701017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).