1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine

C25H47FN4 — CID 146369228

IUPAC1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine
SMILESCC(C)(C)N1CCN(CC2CC2CC(C)(C)N2CCC(N3CCC(F)C3)CC2)CC1
InChIInChI=1S/C25H47FN4/c1-24(2,3)29-14-12-27(13-15-29)18-21-16-20(21)17-25(4,5)30-10-7-23(8-11-30)28-9-6-22(26)19-28/h20-23H,6-19H2,1-5H3
InChIKeyOZMMXTFCFHSOAL-UHFFFAOYSA-N
MW422.68 g/mol
LogP3.72
Rot. Bonds6

About 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine

1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine (PubChem CID 146369228) has the molecular formula C25H47FN4 and a molecular weight of 422.68 g/mol. Its IUPAC name is 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine
PubChem CID146369228
Molecular FormulaC25H47FN4
Molecular Weight422.68 g/mol
Exact Mass422.38
IUPAC Name1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine
SMILESCC(C)(C)N1CCN(CC2CC2CC(C)(C)N2CCC(N3CCC(F)C3)CC2)CC1
InChIInChI=1S/C25H47FN4/c1-24(2,3)29-14-12-27(13-15-29)18-21-16-20(21)17-25(4,5)30-10-7-23(8-11-30)28-9-6-22(26)19-28/h20-23H,6-19H2,1-5H3
InChIKeyOZMMXTFCFHSOAL-UHFFFAOYSA-N
XLogP3.72
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine (CID 146369228) is 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine is CC(C)(C)N1CCN(CC2CC2CC(C)(C)N2CCC(N3CCC(F)C3)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine?
The InChIKey is OZMMXTFCFHSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47FN4/c1-24(2,3)29-14-12-27(13-15-29)18-21-16-20(21)17-25(4,5)30-10-7-23(8-11-30)28-9-6-22(26)19-28/h20-23H,6-19H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine?
1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine has a molecular weight of 422.68 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[2-[2-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-2-methylpropyl]cyclopropyl]methyl]piperazine is sourced from PubChem (CID 146369228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).