3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide

C15H27F2N3O — CID 154788308

IUPAC3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide
SMILESCN1CCCCC(CNC(=O)N2CC(C)(CC(F)F)C2)C1
InChIInChI=1S/C15H27F2N3O/c1-15(7-13(16)17)10-20(11-15)14(21)18-8-12-5-3-4-6-19(2)9-12/h12-13H,3-11H2,1-2H3,(H,18,21)
InChIKeyBTHILXYTENYGMS-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.40
Rot. Bonds4

About 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide

3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide (PubChem CID 154788308) has the molecular formula C15H27F2N3O and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide
PubChem CID154788308
Molecular FormulaC15H27F2N3O
Molecular Weight303.40 g/mol
Exact Mass303.21
IUPAC Name3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide
SMILESCN1CCCCC(CNC(=O)N2CC(C)(CC(F)F)C2)C1
InChIInChI=1S/C15H27F2N3O/c1-15(7-13(16)17)10-20(11-15)14(21)18-8-12-5-3-4-6-19(2)9-12/h12-13H,3-11H2,1-2H3,(H,18,21)
InChIKeyBTHILXYTENYGMS-UHFFFAOYSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 103515649
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
3-methyl-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63135667
3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide
CID 116654402
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
1-(1-bicyclo[2.2.1]heptanyl)-3-[(1-methylazepan-3-yl)methyl]urea
CID 138051799
4-(2-fluorophenoxy)-N-[(1-methylpiperidin-3-yl)methyl]piperidine-1-carboxamide
CID 119061623
4-hydroxy-N-[(1-methylpiperidin-3-yl)methyl]-4-phenylpiperidine-1-carboxamide
CID 119061368
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]azepane-1-carboxamide
CID 115596093
N-[[3-[(pyrrolidine-1-carbonylamino)methyl]cyclohexyl]methyl]pyrrolidine-1-carboxamide
CID 43834019
N-[(1-methylpiperidin-3-yl)methyl]-4-oxopentanamide
CID 65419155

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide?
The IUPAC name of 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide (CID 154788308) is 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide is CN1CCCCC(CNC(=O)N2CC(C)(CC(F)F)C2)C1.
What is the InChIKey of 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide?
The InChIKey is BTHILXYTENYGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N3O/c1-15(7-13(16)17)10-20(11-15)14(21)18-8-12-5-3-4-6-19(2)9-12/h12-13H,3-11H2,1-2H3,(H,18,21).
What are the key properties of 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide?
3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-3-methyl-N-[(1-methylazepan-3-yl)methyl]azetidine-1-carboxamide is sourced from PubChem (CID 154788308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).