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

C25H33FN4O — CID 15984938

IUPAC1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESC[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1
InChIInChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1
InChIKeyABKBSWVRNXDREE-IBGZPJMESA-N
MW424.56 g/mol
LogP3.27
Rot. Bonds6

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

1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 15984938) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
PubChem CID15984938
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC Name1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESC[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1
InChIInChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1
InChIKeyABKBSWVRNXDREE-IBGZPJMESA-N
XLogP3.27
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone (CID 15984938) is 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone is C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1.
What is the InChIKey of 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is ABKBSWVRNXDREE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33FN4O/c1-19-17-29(15-12-27-19)18-21-4-2-20(3-5-21)16-25(31)30-13-10-24(11-14-30)28-23-8-6-22(26)7-9-23/h2-9,19,24,27-28H,10-18H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 424.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoroanilino)piperidin-1-yl]-2-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 15984938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).