1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C17H22FN5O — CID 24790599

IUPAC1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FN5O/c18-14-5-7-15(8-6-14)21-16-3-1-9-22(11-16)17(24)4-2-10-23-13-19-12-20-23/h5-8,12-13,16,21H,1-4,9-11H2
InChIKeyRVSWBUIXKHBJBT-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.30
Rot. Bonds6

About 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 24790599) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID24790599
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C17H22FN5O/c18-14-5-7-15(8-6-14)21-16-3-1-9-22(11-16)17(24)4-2-10-23-13-19-12-20-23/h5-8,12-13,16,21H,1-4,9-11H2
InChIKeyRVSWBUIXKHBJBT-UHFFFAOYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 24790599) is 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCC(Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is RVSWBUIXKHBJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c18-14-5-7-15(8-6-14)21-16-3-1-9-22(11-16)17(24)4-2-10-23-13-19-12-20-23/h5-8,12-13,16,21H,1-4,9-11H2.
What are the key properties of 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 331.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoroanilino)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 24790599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).