(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one

C17H25F2N3O — CID 67538923

IUPAC(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H25F2N3O/c1-17(2,3)15(20)16(23)22-8-6-12(7-9-22)21-14-5-4-11(18)10-13(14)19/h4-5,10,12,15,21H,6-9,20H2,1-3H3/t15-/m1/s1
InChIKeyUHJNWGBZQMYONN-OAHLLOKOSA-N
MW325.40 g/mol
LogP2.74
Rot. Bonds3

About (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67538923) has the molecular formula C17H25F2N3O and a molecular weight of 325.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67538923
Molecular FormulaC17H25F2N3O
Molecular Weight325.40 g/mol
Exact Mass325.20
IUPAC Name(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H25F2N3O/c1-17(2,3)15(20)16(23)22-8-6-12(7-9-22)21-14-5-4-11(18)10-13(14)19/h4-5,10,12,15,21H,6-9,20H2,1-3H3/t15-/m1/s1
InChIKeyUHJNWGBZQMYONN-OAHLLOKOSA-N
XLogP2.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 67538923) is (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCC(Nc2ccc(F)cc2F)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is UHJNWGBZQMYONN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25F2N3O/c1-17(2,3)15(20)16(23)22-8-6-12(7-9-22)21-14-5-4-11(18)10-13(14)19/h4-5,10,12,15,21H,6-9,20H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 325.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67538923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).