4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine

C27H50FN3 — CID 171748505

IUPAC4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine
SMILESCC(C)CC1(CN2CCC(F)(CN3CCC(C4CCN(C(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C27H50FN3/c1-22(2)19-26(9-10-26)20-30-17-11-27(28,12-18-30)21-29-13-5-24(6-14-29)25-7-15-31(16-8-25)23(3)4/h22-25H,5-21H2,1-4H3
InChIKeyGIUZCNXGHMFOHI-UHFFFAOYSA-N
MW435.72 g/mol
LogP5.45
Rot. Bonds8

About 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine

4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine (PubChem CID 171748505) has the molecular formula C27H50FN3 and a molecular weight of 435.72 g/mol. Its IUPAC name is 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine.

Molecular Properties

Compound Name4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine
PubChem CID171748505
Molecular FormulaC27H50FN3
Molecular Weight435.72 g/mol
Exact Mass435.40
IUPAC Name4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine
SMILESCC(C)CC1(CN2CCC(F)(CN3CCC(C4CCN(C(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C27H50FN3/c1-22(2)19-26(9-10-26)20-30-17-11-27(28,12-18-30)21-29-13-5-24(6-14-29)25-7-15-31(16-8-25)23(3)4/h22-25H,5-21H2,1-4H3
InChIKeyGIUZCNXGHMFOHI-UHFFFAOYSA-N
XLogP5.45
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.72
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine?
The IUPAC name of 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine (CID 171748505) is 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine.
What is the SMILES notation for 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine?
The canonical SMILES for 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine is CC(C)CC1(CN2CCC(F)(CN3CCC(C4CCN(C(C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine?
The InChIKey is GIUZCNXGHMFOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50FN3/c1-22(2)19-26(9-10-26)20-30-17-11-27(28,12-18-30)21-29-13-5-24(6-14-29)25-7-15-31(16-8-25)23(3)4/h22-25H,5-21H2,1-4H3.
What are the key properties of 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine?
4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine has a molecular weight of 435.72 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine is sourced from PubChem (CID 171748505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).