2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid

C15H17F3N2O5 — CID 71257499

IUPAC2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O5/c16-15(17,18)13-19-9(8-12(21)22)7-11(20-13)25-10-1-3-14(4-2-10)23-5-6-24-14/h7,10H,1-6,8H2,(H,21,22)
InChIKeyBVQNBVZIIARVHB-UHFFFAOYSA-N
MW362.30 g/mol
LogP2.19
Rot. Bonds4

About 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid

2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid (PubChem CID 71257499) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
PubChem CID71257499
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O5/c16-15(17,18)13-19-9(8-12(21)22)7-11(20-13)25-10-1-3-14(4-2-10)23-5-6-24-14/h7,10H,1-6,8H2,(H,21,22)
InChIKeyBVQNBVZIIARVHB-UHFFFAOYSA-N
XLogP2.19
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(2-Methoxy-2-oxoethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 67954669
Methyl 2-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
CID 71257262
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanedioic acid
CID 71257269
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71257298
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropan-1-ol
CID 71257347
Methyl 1-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropanecarboxylate
CID 71257370
[1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropyl]methanol
CID 71257406
(1S)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257465
4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257478
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
CID 71257497
(1R)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257505

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid (CID 71257499) is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid is O=C(O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid?
The InChIKey is BVQNBVZIIARVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c16-15(17,18)13-19-9(8-12(21)22)7-11(20-13)25-10-1-3-14(4-2-10)23-5-6-24-14/h7,10H,1-6,8H2,(H,21,22).
What are the key properties of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid?
2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid has a molecular weight of 362.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 71257499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).