3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C17H21F6N3O3 — CID 155868667

IUPAC3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)C1COC2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20F3N3O.C2HF3O2/c1-10(2)11-7-14(22-8-11)4-6-21(9-14)13-19-5-3-12(20-13)15(16,17)18;3-2(4,5)1(6)7/h3,5,10-11H,4,6-9H2,1-2H3;(H,6,7)
InChIKeyIASXBTQUNNTVPF-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.77
Rot. Bonds2

About 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155868667) has the molecular formula C17H21F6N3O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155868667
Molecular FormulaC17H21F6N3O3
Molecular Weight429.36 g/mol
Exact Mass429.15
IUPAC Name3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)C1COC2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20F3N3O.C2HF3O2/c1-10(2)11-7-14(22-8-11)4-6-21(9-14)13-19-5-3-12(20-13)15(16,17)18;3-2(4,5)1(6)7/h3,5,10-11H,4,6-9H2,1-2H3;(H,6,7)
InChIKeyIASXBTQUNNTVPF-UHFFFAOYSA-N
XLogP3.77
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155868667) is 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is CC(C)C1COC2(CCN(c3nccc(C(F)(F)F)n3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is IASXBTQUNNTVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.C2HF3O2/c1-10(2)11-7-14(22-8-11)4-6-21(9-14)13-19-5-3-12(20-13)15(16,17)18;3-2(4,5)1(6)7/h3,5,10-11H,4,6-9H2,1-2H3;(H,6,7).
What are the key properties of 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 429.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).