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

C25H45F3N2 — CID 167098004

IUPAC4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
SMILESCC(C)(C)C1CCN(C(CC(C)(C)C2CCN(CC3CCC3)CC2)C(F)(F)F)CC1
InChIInChI=1S/C25H45F3N2/c1-23(2,3)20-11-15-30(16-12-20)22(25(26,27)28)17-24(4,5)21-9-13-29(14-10-21)18-19-7-6-8-19/h19-22H,6-18H2,1-5H3
InChIKeyYEXAQZHBFHFOAP-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.60
Rot. Bonds6

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

4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine (PubChem CID 167098004) has the molecular formula C25H45F3N2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
PubChem CID167098004
Molecular FormulaC25H45F3N2
Molecular Weight430.64 g/mol
Exact Mass430.35
IUPAC Name4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
SMILESCC(C)(C)C1CCN(C(CC(C)(C)C2CCN(CC3CCC3)CC2)C(F)(F)F)CC1
InChIInChI=1S/C25H45F3N2/c1-23(2,3)20-11-15-30(16-12-20)22(25(26,27)28)17-24(4,5)21-9-13-29(14-10-21)18-19-7-6-8-19/h19-22H,6-18H2,1-5H3
InChIKeyYEXAQZHBFHFOAP-UHFFFAOYSA-N
XLogP6.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
The IUPAC name of 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine (CID 167098004) is 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine is CC(C)(C)C1CCN(C(CC(C)(C)C2CCN(CC3CCC3)CC2)C(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
The InChIKey is YEXAQZHBFHFOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45F3N2/c1-23(2,3)20-11-15-30(16-12-20)22(25(26,27)28)17-24(4,5)21-9-13-29(14-10-21)18-19-7-6-8-19/h19-22H,6-18H2,1-5H3.
What are the key properties of 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine?
4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine has a molecular weight of 430.64 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[4-[1-(cyclobutylmethyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine is sourced from PubChem (CID 167098004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).