2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone

C14H25F2N3O2 — CID 124944845

IUPAC2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone
SMILESNCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H25F2N3O2/c15-14(16)4-7-18(8-5-14)11-13(21)2-1-6-19(9-3-13)12(20)10-17/h21H,1-11,17H2/t13-/m1/s1
InChIKeyBMTLRWHZILBYJG-CYBMUJFWSA-N
MW305.37 g/mol
LogP0.42
Rot. Bonds3

About 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone

2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone (PubChem CID 124944845) has the molecular formula C14H25F2N3O2 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone
PubChem CID124944845
Molecular FormulaC14H25F2N3O2
Molecular Weight305.37 g/mol
Exact Mass305.19
IUPAC Name2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone
SMILESNCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H25F2N3O2/c15-14(16)4-7-18(8-5-14)11-13(21)2-1-6-19(9-3-13)12(20)10-17/h21H,1-11,17H2/t13-/m1/s1
InChIKeyBMTLRWHZILBYJG-CYBMUJFWSA-N
XLogP0.42
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone (CID 124944845) is 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone is NCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1.
What is the InChIKey of 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone?
The InChIKey is BMTLRWHZILBYJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H25F2N3O2/c15-14(16)4-7-18(8-5-14)11-13(21)2-1-6-19(9-3-13)12(20)10-17/h21H,1-11,17H2/t13-/m1/s1.
What are the key properties of 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone?
2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone has a molecular weight of 305.37 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]ethanone is sourced from PubChem (CID 124944845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).