1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone

C24H32FN5O — CID 15984401

IUPAC1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone
SMILESC[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)nc2)CCN1
InChIInChI=1S/C24H32FN5O/c1-18-16-29(12-9-26-18)17-19-5-6-22(27-15-19)14-24(31)30-10-7-21(8-11-30)28-23-4-2-3-20(25)13-23/h2-6,13,15,18,21,26,28H,7-12,14,16-17H2,1H3/t18-/m0/s1
InChIKeyCKFODBRMOYZCDP-SFHVURJKSA-N
MW425.55 g/mol
LogP2.66
Rot. Bonds6

About 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone

1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone (PubChem CID 15984401) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone
PubChem CID15984401
Molecular FormulaC24H32FN5O
Molecular Weight425.55 g/mol
Exact Mass425.26
IUPAC Name1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone
SMILESC[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)nc2)CCN1
InChIInChI=1S/C24H32FN5O/c1-18-16-29(12-9-26-18)17-19-5-6-22(27-15-19)14-24(31)30-10-7-21(8-11-30)28-23-4-2-3-20(25)13-23/h2-6,13,15,18,21,26,28H,7-12,14,16-17H2,1H3/t18-/m0/s1
InChIKeyCKFODBRMOYZCDP-SFHVURJKSA-N
XLogP2.66
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone (CID 15984401) is 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone is C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)nc2)CCN1.
What is the InChIKey of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone?
The InChIKey is CKFODBRMOYZCDP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-18-16-29(12-9-26-18)17-19-5-6-22(27-15-19)14-24(31)30-10-7-21(8-11-30)28-23-4-2-3-20(25)13-23/h2-6,13,15,18,21,26,28H,7-12,14,16-17H2,1H3/t18-/m0/s1.
What are the key properties of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone?
1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone has a molecular weight of 425.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 15984401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).