3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid

C17H18F6N4O3 — CID 175506112

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(C(C(F)(F)F)C(F)(F)F)CN2C(=O)c1ncccn1
InChIInChI=1S/C17H18F6N4O3/c18-16(19,20)11(17(21,22)23)10-8-15(2-6-26(7-3-15)14(29)30)27(9-10)13(28)12-24-4-1-5-25-12/h1,4-5,10-11H,2-3,6-9H2,(H,29,30)
InChIKeyIHSHXLLHUXZYAT-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.19
Rot. Bonds2

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid

3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 175506112) has the molecular formula C17H18F6N4O3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid
PubChem CID175506112
Molecular FormulaC17H18F6N4O3
Molecular Weight440.34 g/mol
Exact Mass440.13
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(C(C(F)(F)F)C(F)(F)F)CN2C(=O)c1ncccn1
InChIInChI=1S/C17H18F6N4O3/c18-16(19,20)11(17(21,22)23)10-8-15(2-6-26(7-3-15)14(29)30)27(9-10)13(28)12-24-4-1-5-25-12/h1,4-5,10-11H,2-3,6-9H2,(H,29,30)
InChIKeyIHSHXLLHUXZYAT-UHFFFAOYSA-N
XLogP3.19
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid (CID 175506112) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(C(C(F)(F)F)C(F)(F)F)CN2C(=O)c1ncccn1.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is IHSHXLLHUXZYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4O3/c18-16(19,20)11(17(21,22)23)10-8-15(2-6-26(7-3-15)14(29)30)27(9-10)13(28)12-24-4-1-5-25-12/h1,4-5,10-11H,2-3,6-9H2,(H,29,30).
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid?
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 440.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 175506112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).