1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C15H17F2N5O — CID 25455462

IUPAC1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H17F2N5O/c16-13-4-3-11(6-14(13)17)20-12-2-1-5-21(7-12)15(23)8-22-10-18-9-19-22/h3-4,6,9-10,12,20H,1-2,5,7-8H2/t12-/m1/s1
InChIKeyUTFYHVVCXKMBIJ-GFCCVEGCSA-N
MW321.33 g/mol
LogP1.66
Rot. Bonds4

About 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 25455462) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID25455462
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H17F2N5O/c16-13-4-3-11(6-14(13)17)20-12-2-1-5-21(7-12)15(23)8-22-10-18-9-19-22/h3-4,6,9-10,12,20H,1-2,5,7-8H2/t12-/m1/s1
InChIKeyUTFYHVVCXKMBIJ-GFCCVEGCSA-N
XLogP1.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42101300
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 25278796
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819244
[3-(3,4-difluoroanilino)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 24791396
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377133
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377137
2-amino-1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-methylpropan-1-one
CID 95717027
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 25455462) is 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is UTFYHVVCXKMBIJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17F2N5O/c16-13-4-3-11(6-14(13)17)20-12-2-1-5-21(7-12)15(23)8-22-10-18-9-19-22/h3-4,6,9-10,12,20H,1-2,5,7-8H2/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 321.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 25455462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).