2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone

C16H27F2IN2O — CID 137444383

IUPAC2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(C)N(C)CC1CCCC(I)N1C(=O)CC1CC(F)(F)C1
InChIInChI=1S/C16H27F2IN2O/c1-11(2)20(3)10-13-5-4-6-14(19)21(13)15(22)7-12-8-16(17,18)9-12/h11-14H,4-10H2,1-3H3
InChIKeyFBKLSXUJWWLOLX-UHFFFAOYSA-N
MW428.31 g/mol
LogP3.90
Rot. Bonds5

About 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone

2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 137444383) has the molecular formula C16H27F2IN2O and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID137444383
Molecular FormulaC16H27F2IN2O
Molecular Weight428.31 g/mol
Exact Mass428.11
IUPAC Name2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(C)N(C)CC1CCCC(I)N1C(=O)CC1CC(F)(F)C1
InChIInChI=1S/C16H27F2IN2O/c1-11(2)20(3)10-13-5-4-6-14(19)21(13)15(22)7-12-8-16(17,18)9-12/h11-14H,4-10H2,1-3H3
InChIKeyFBKLSXUJWWLOLX-UHFFFAOYSA-N
XLogP3.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone (CID 137444383) is 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone is CC(C)N(C)CC1CCCC(I)N1C(=O)CC1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is FBKLSXUJWWLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2IN2O/c1-11(2)20(3)10-13-5-4-6-14(19)21(13)15(22)7-12-8-16(17,18)9-12/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone?
2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 428.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 137444383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).