3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine

C28H51FN2 — CID 134203296

IUPAC3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine
SMILESCC(C)(C)C1CN(C2CCCC2)CCC1CC1CC1CN1CCCC(F)(C(C)(C)C)C1
InChIInChI=1S/C28H51FN2/c1-26(2,3)25-19-31(24-10-7-8-11-24)15-12-21(25)16-22-17-23(22)18-30-14-9-13-28(29,20-30)27(4,5)6/h21-25H,7-20H2,1-6H3
InChIKeyGUHMYNRQLNQIIC-UHFFFAOYSA-N
MW434.73 g/mol
LogP6.79
Rot. Bonds5

About 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine

3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine (PubChem CID 134203296) has the molecular formula C28H51FN2 and a molecular weight of 434.73 g/mol. Its IUPAC name is 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine.

Molecular Properties

Compound Name3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine
PubChem CID134203296
Molecular FormulaC28H51FN2
Molecular Weight434.73 g/mol
Exact Mass434.40
IUPAC Name3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine
SMILESCC(C)(C)C1CN(C2CCCC2)CCC1CC1CC1CN1CCCC(F)(C(C)(C)C)C1
InChIInChI=1S/C28H51FN2/c1-26(2,3)25-19-31(24-10-7-8-11-24)15-12-21(25)16-22-17-23(22)18-30-14-9-13-28(29,20-30)27(4,5)6/h21-25H,7-20H2,1-6H3
InChIKeyGUHMYNRQLNQIIC-UHFFFAOYSA-N
XLogP6.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.73
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine?
The IUPAC name of 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine (CID 134203296) is 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine.
What is the SMILES notation for 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine?
The canonical SMILES for 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine is CC(C)(C)C1CN(C2CCCC2)CCC1CC1CC1CN1CCCC(F)(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine?
The InChIKey is GUHMYNRQLNQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51FN2/c1-26(2,3)25-19-31(24-10-7-8-11-24)15-12-21(25)16-22-17-23(22)18-30-14-9-13-28(29,20-30)27(4,5)6/h21-25H,7-20H2,1-6H3.
What are the key properties of 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine?
3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine has a molecular weight of 434.73 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine is sourced from PubChem (CID 134203296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).