3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane

C37H49F3N8O5 — CID 145433644

IUPAC3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.N#Cc1ccc(CCNC=O)cc1.O=CCCNc1c(NCCC2CCN(c3cc(N4CCC4)nc(C(F)(F)F)n3)CC2)c(=O)c1=O
InChIInChI=1S/C22H27F3N6O3.C10H10N2O.C5H12O/c23-22(24,25)21-28-15(30-8-2-9-30)13-16(29-21)31-10-4-14(5-11-31)3-7-27-18-17(19(33)20(18)34)26-6-1-12-32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-5(2,3)6-4/h12-14,26-27H,1-11H2;1-4,8H,5-6H2,(H,12,13);1-4H3
InChIKeyLRVAPKYPROWWFJ-UHFFFAOYSA-N
MW742.84 g/mol
LogP4.30
Rot. Bonds14

About 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane

3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane (PubChem CID 145433644) has the molecular formula C37H49F3N8O5 and a molecular weight of 742.84 g/mol. Its IUPAC name is 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane
PubChem CID145433644
Molecular FormulaC37H49F3N8O5
Molecular Weight742.84 g/mol
Exact Mass742.38
IUPAC Name3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.N#Cc1ccc(CCNC=O)cc1.O=CCCNc1c(NCCC2CCN(c3cc(N4CCC4)nc(C(F)(F)F)n3)CC2)c(=O)c1=O
InChIInChI=1S/C22H27F3N6O3.C10H10N2O.C5H12O/c23-22(24,25)21-28-15(30-8-2-9-30)13-16(29-21)31-10-4-14(5-11-31)3-7-27-18-17(19(33)20(18)34)26-6-1-12-32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-5(2,3)6-4/h12-14,26-27H,1-11H2;1-4,8H,5-6H2,(H,12,13);1-4H3
InChIKeyLRVAPKYPROWWFJ-UHFFFAOYSA-N
XLogP4.30
TPSA169.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane?
The IUPAC name of 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane (CID 145433644) is 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane.
What is the SMILES notation for 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane?
The canonical SMILES for 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane is COC(C)(C)C.N#Cc1ccc(CCNC=O)cc1.O=CCCNc1c(NCCC2CCN(c3cc(N4CCC4)nc(C(F)(F)F)n3)CC2)c(=O)c1=O.
What is the InChIKey of 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane?
The InChIKey is LRVAPKYPROWWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3.C10H10N2O.C5H12O/c23-22(24,25)21-28-15(30-8-2-9-30)13-16(29-21)31-10-4-14(5-11-31)3-7-27-18-17(19(33)20(18)34)26-6-1-12-32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-5(2,3)6-4/h12-14,26-27H,1-11H2;1-4,8H,5-6H2,(H,12,13);1-4H3.
What are the key properties of 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane?
3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane has a molecular weight of 742.84 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 145433644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).