1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H20F9N3O3 — CID 135238514

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)nc1)CCO2
InChIInChI=1S/C19H20F9N3O3/c20-17(21,22)13-2-1-12(9-29-13)10-30-7-8-33-16(11-30)3-5-31(6-4-16)15(32)34-14(18(23,24)25)19(26,27)28/h1-2,9,14H,3-8,10-11H2
InChIKeyVQTJQLXWOZKSRE-UHFFFAOYSA-N
MW509.37 g/mol
LogP4.40
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135238514) has the molecular formula C19H20F9N3O3 and a molecular weight of 509.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135238514
Molecular FormulaC19H20F9N3O3
Molecular Weight509.37 g/mol
Exact Mass509.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)nc1)CCO2
InChIInChI=1S/C19H20F9N3O3/c20-17(21,22)13-2-1-12(9-29-13)10-30-7-8-33-16(11-30)3-5-31(6-4-16)15(32)34-14(18(23,24)25)19(26,27)28/h1-2,9,14H,3-8,10-11H2
InChIKeyVQTJQLXWOZKSRE-UHFFFAOYSA-N
XLogP4.40
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135238514) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)nc1)CCO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is VQTJQLXWOZKSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F9N3O3/c20-17(21,22)13-2-1-12(9-29-13)10-30-7-8-33-16(11-30)3-5-31(6-4-16)15(32)34-14(18(23,24)25)19(26,27)28/h1-2,9,14H,3-8,10-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 509.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135238514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).