1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

C17H15F9N4O3 — CID 163299166

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(Nc1ccnc(C(F)(F)F)n1)C1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C17H15F9N4O3/c18-15(19,20)11(16(21,22)23)33-13(32)30-5-2-14(3-6-30)7-8(14)10(31)28-9-1-4-27-12(29-9)17(24,25)26/h1,4,8,11H,2-3,5-7H2,(H,27,28,29,31)
InChIKeyLPPYOBBNBXDNIB-UHFFFAOYSA-N
MW494.31 g/mol
LogP4.17
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 163299166) has the molecular formula C17H15F9N4O3 and a molecular weight of 494.31 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID163299166
Molecular FormulaC17H15F9N4O3
Molecular Weight494.31 g/mol
Exact Mass494.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESO=C(Nc1ccnc(C(F)(F)F)n1)C1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C17H15F9N4O3/c18-15(19,20)11(16(21,22)23)33-13(32)30-5-2-14(3-6-30)7-8(14)10(31)28-9-1-4-27-12(29-9)17(24,25)26/h1,4,8,11H,2-3,5-7H2,(H,27,28,29,31)
InChIKeyLPPYOBBNBXDNIB-UHFFFAOYSA-N
XLogP4.17
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 163299166) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is O=C(Nc1ccnc(C(F)(F)F)n1)C1CC12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is LPPYOBBNBXDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F9N4O3/c18-15(19,20)11(16(21,22)23)33-13(32)30-5-2-14(3-6-30)7-8(14)10(31)28-9-1-4-27-12(29-9)17(24,25)26/h1,4,8,11H,2-3,5-7H2,(H,27,28,29,31).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 494.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 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 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 163299166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).