3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

C15H25F2N5O — CID 91766313

IUPAC3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(CN2CCC(F)(F)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C15H25F2N5O/c1-23-7-6-22-13(10-21-4-2-15(16,17)3-5-21)19-20-14(22)11-8-12(18)9-11/h11-12H,2-10,18H2,1H3
InChIKeySKNMMUXLKZMOHJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.36
Rot. Bonds6

About 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91766313) has the molecular formula C15H25F2N5O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91766313
Molecular FormulaC15H25F2N5O
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(CN2CCC(F)(F)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C15H25F2N5O/c1-23-7-6-22-13(10-21-4-2-15(16,17)3-5-21)19-20-14(22)11-8-12(18)9-11/h11-12H,2-10,18H2,1H3
InChIKeySKNMMUXLKZMOHJ-UHFFFAOYSA-N
XLogP1.36
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91766313) is 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCn1c(CN2CCC(F)(F)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is SKNMMUXLKZMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N5O/c1-23-7-6-22-13(10-21-4-2-15(16,17)3-5-21)19-20-14(22)11-8-12(18)9-11/h11-12H,2-10,18H2,1H3.
What are the key properties of 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 329.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91766313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).