methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate

C18H21F3N2O5 — CID 71257370

IUPACmethyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(OC3CCC4(CC3)OCCO4)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N2O5/c1-25-15(24)16(6-7-16)12-10-13(23-14(22-12)18(19,20)21)28-11-2-4-17(5-3-11)26-8-9-27-17/h10-11H,2-9H2,1H3
InChIKeyQNUBJPNUHZAJIT-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.76
Rot. Bonds4

About methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate

methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate (PubChem CID 71257370) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate
PubChem CID71257370
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Namemethyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cc(OC3CCC4(CC3)OCCO4)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N2O5/c1-25-15(24)16(6-7-16)12-10-13(23-14(22-12)18(19,20)21)28-11-2-4-17(5-3-11)26-8-9-27-17/h10-11H,2-9H2,1H3
InChIKeyQNUBJPNUHZAJIT-UHFFFAOYSA-N
XLogP2.76
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate (CID 71257370) is methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2cc(OC3CCC4(CC3)OCCO4)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate?
The InChIKey is QNUBJPNUHZAJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-25-15(24)16(6-7-16)12-10-13(23-14(22-12)18(19,20)21)28-11-2-4-17(5-3-11)26-8-9-27-17/h10-11H,2-9H2,1H3.
What are the key properties of methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate?
methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71257370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).