1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine

C26H49F2N3 — CID 138562986

IUPAC1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine
SMILESCC(C)(C)N1CCC(CC(C)(C)N2CCC(CC(C)(C)N3CCC(F)(F)CC3)CC2)C1
InChIInChI=1S/C26H49F2N3/c1-23(2,3)31-15-10-22(20-31)19-25(6,7)29-13-8-21(9-14-29)18-24(4,5)30-16-11-26(27,28)12-17-30/h21-22H,8-20H2,1-7H3
InChIKeySOVVITZJGPKURL-UHFFFAOYSA-N
MW441.70 g/mol
LogP5.89
Rot. Bonds6

About 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine

1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine (PubChem CID 138562986) has the molecular formula C26H49F2N3 and a molecular weight of 441.70 g/mol. Its IUPAC name is 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine
PubChem CID138562986
Molecular FormulaC26H49F2N3
Molecular Weight441.70 g/mol
Exact Mass441.39
IUPAC Name1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine
SMILESCC(C)(C)N1CCC(CC(C)(C)N2CCC(CC(C)(C)N3CCC(F)(F)CC3)CC2)C1
InChIInChI=1S/C26H49F2N3/c1-23(2,3)31-15-10-22(20-31)19-25(6,7)29-13-8-21(9-14-29)18-24(4,5)30-16-11-26(27,28)12-17-30/h21-22H,8-20H2,1-7H3
InChIKeySOVVITZJGPKURL-UHFFFAOYSA-N
XLogP5.89
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine?
The IUPAC name of 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine (CID 138562986) is 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine.
What is the SMILES notation for 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine?
The canonical SMILES for 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine is CC(C)(C)N1CCC(CC(C)(C)N2CCC(CC(C)(C)N3CCC(F)(F)CC3)CC2)C1.
What is the InChIKey of 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine?
The InChIKey is SOVVITZJGPKURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49F2N3/c1-23(2,3)31-15-10-22(20-31)19-25(6,7)29-13-8-21(9-14-29)18-24(4,5)30-16-11-26(27,28)12-17-30/h21-22H,8-20H2,1-7H3.
What are the key properties of 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine?
1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine has a molecular weight of 441.70 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[1-(1-tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine is sourced from PubChem (CID 138562986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).