4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine

C27H49F3N2 — CID 129253189

IUPAC4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
SMILESCC(C)(C)C1CCN(C(CC(C)(C)C2CCNC(CC(C)(C)C3CC3)C2)C(F)(F)F)CC1
InChIInChI=1S/C27H49F3N2/c1-24(2,3)19-11-14-32(15-12-19)23(27(28,29)30)18-26(6,7)21-10-13-31-22(16-21)17-25(4,5)20-8-9-20/h19-23,31H,8-18H2,1-7H3
InChIKeyCQKZJFVFOBDSGH-UHFFFAOYSA-N
MW458.70 g/mol
LogP7.29
Rot. Bonds7

About 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine

4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine (PubChem CID 129253189) has the molecular formula C27H49F3N2 and a molecular weight of 458.70 g/mol. Its IUPAC name is 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
PubChem CID129253189
Molecular FormulaC27H49F3N2
Molecular Weight458.70 g/mol
Exact Mass458.38
IUPAC Name4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
SMILESCC(C)(C)C1CCN(C(CC(C)(C)C2CCNC(CC(C)(C)C3CC3)C2)C(F)(F)F)CC1
InChIInChI=1S/C27H49F3N2/c1-24(2,3)19-11-14-32(15-12-19)23(27(28,29)30)18-26(6,7)21-10-13-31-22(16-21)17-25(4,5)20-8-9-20/h19-23,31H,8-18H2,1-7H3
InChIKeyCQKZJFVFOBDSGH-UHFFFAOYSA-N
XLogP7.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
The IUPAC name of 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine (CID 129253189) is 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine is CC(C)(C)C1CCN(C(CC(C)(C)C2CCNC(CC(C)(C)C3CC3)C2)C(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
The InChIKey is CQKZJFVFOBDSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F3N2/c1-24(2,3)19-11-14-32(15-12-19)23(27(28,29)30)18-26(6,7)21-10-13-31-22(16-21)17-25(4,5)20-8-9-20/h19-23,31H,8-18H2,1-7H3.
What are the key properties of 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine has a molecular weight of 458.70 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine is sourced from PubChem (CID 129253189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).