2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine

C45H60F3N7O2 — CID 67606298

IUPAC2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine
SMILESCC(C)Oc1ccc(-c2ccnc(N3CCC4(CCNCC4)C3)n2)cc1C(C)(C)C.CC(C)c1cc(-c2cccc(N3CCNCC3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C25H36N4O.C20H24F3N3O/c1-18(2)30-22-7-6-19(16-20(22)24(3,4)5)21-8-12-27-23(28-21)29-15-11-25(17-29)9-13-26-14-10-25;1-14(2)16-12-15(6-7-18(16)27-13-20(21,22)23)17-4-3-5-19(25-17)26-10-8-24-9-11-26/h6-8,12,16,18,26H,9-11,13-15,17H2,1-5H3;3-7,12,14,24H,8-11,13H2,1-2H3
InChIKeyJPGUPJCOHLHPDG-UHFFFAOYSA-N
MW788.02 g/mol
LogP9.03
Rot. Bonds9

About 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine

2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine (PubChem CID 67606298) has the molecular formula C45H60F3N7O2 and a molecular weight of 788.02 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine
PubChem CID67606298
Molecular FormulaC45H60F3N7O2
Molecular Weight788.02 g/mol
Exact Mass787.48
IUPAC Name2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine
SMILESCC(C)Oc1ccc(-c2ccnc(N3CCC4(CCNCC4)C3)n2)cc1C(C)(C)C.CC(C)c1cc(-c2cccc(N3CCNCC3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C25H36N4O.C20H24F3N3O/c1-18(2)30-22-7-6-19(16-20(22)24(3,4)5)21-8-12-27-23(28-21)29-15-11-25(17-29)9-13-26-14-10-25;1-14(2)16-12-15(6-7-18(16)27-13-20(21,22)23)17-4-3-5-19(25-17)26-10-8-24-9-11-26/h6-8,12,16,18,26H,9-11,13-15,17H2,1-5H3;3-7,12,14,24H,8-11,13H2,1-2H3
InChIKeyJPGUPJCOHLHPDG-UHFFFAOYSA-N
XLogP9.03
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.02
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine?
The IUPAC name of 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine (CID 67606298) is 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine.
What is the SMILES notation for 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine?
The canonical SMILES for 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine is CC(C)Oc1ccc(-c2ccnc(N3CCC4(CCNCC4)C3)n2)cc1C(C)(C)C.CC(C)c1cc(-c2cccc(N3CCNCC3)n2)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine?
The InChIKey is JPGUPJCOHLHPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O.C20H24F3N3O/c1-18(2)30-22-7-6-19(16-20(22)24(3,4)5)21-8-12-27-23(28-21)29-15-11-25(17-29)9-13-26-14-10-25;1-14(2)16-12-15(6-7-18(16)27-13-20(21,22)23)17-4-3-5-19(25-17)26-10-8-24-9-11-26/h6-8,12,16,18,26H,9-11,13-15,17H2,1-5H3;3-7,12,14,24H,8-11,13H2,1-2H3.
What are the key properties of 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine?
2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine has a molecular weight of 788.02 g/mol, XLogP of 9.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane;1-[6-[3-propan-2-yl-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]piperazine is sourced from PubChem (CID 67606298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).