3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine

C23H47F2N3O — CID 177134532

IUPAC3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine
SMILESCC.CC.CC(C)C1CCN(C2CCN(C=O)CC2(F)F)CC1.CN1CCCC1
InChIInChI=1S/C14H24F2N2O.C5H11N.2C2H6/c1-11(2)12-3-7-18(8-4-12)13-5-6-17(10-19)9-14(13,15)16;1-6-4-2-3-5-6;2*1-2/h10-13H,3-9H2,1-2H3;2-5H2,1H3;2*1-2H3
InChIKeyMJBMXJNNPQCCRA-UHFFFAOYSA-N
MW419.65 g/mol
LogP4.98
Rot. Bonds3

About 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine

3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine (PubChem CID 177134532) has the molecular formula C23H47F2N3O and a molecular weight of 419.65 g/mol. Its IUPAC name is 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine
PubChem CID177134532
Molecular FormulaC23H47F2N3O
Molecular Weight419.65 g/mol
Exact Mass419.37
IUPAC Name3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine
SMILESCC.CC.CC(C)C1CCN(C2CCN(C=O)CC2(F)F)CC1.CN1CCCC1
InChIInChI=1S/C14H24F2N2O.C5H11N.2C2H6/c1-11(2)12-3-7-18(8-4-12)13-5-6-17(10-19)9-14(13,15)16;1-6-4-2-3-5-6;2*1-2/h10-13H,3-9H2,1-2H3;2-5H2,1H3;2*1-2H3
InChIKeyMJBMXJNNPQCCRA-UHFFFAOYSA-N
XLogP4.98
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine
CID 176796697
3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine
CID 176796760
[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3R)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 176797004
[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 176797148
[3,3-Difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane
CID 177134924
[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone
CID 177134964
3,3-Difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde
CID 177134533
[3,3-Difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 177134925
Ethane;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine-1-carbaldehyde
CID 177966896

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine?
The IUPAC name of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine (CID 177134532) is 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine.
What is the SMILES notation for 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine?
The canonical SMILES for 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine is CC.CC.CC(C)C1CCN(C2CCN(C=O)CC2(F)F)CC1.CN1CCCC1.
What is the InChIKey of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine?
The InChIKey is MJBMXJNNPQCCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O.C5H11N.2C2H6/c1-11(2)12-3-7-18(8-4-12)13-5-6-17(10-19)9-14(13,15)16;1-6-4-2-3-5-6;2*1-2/h10-13H,3-9H2,1-2H3;2-5H2,1H3;2*1-2H3.
What are the key properties of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine?
3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine has a molecular weight of 419.65 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidine-1-carbaldehyde;ethane;1-methylpyrrolidine is sourced from PubChem (CID 177134532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).