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

C26H35FN4O2 — CID 15984187

IUPAC1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1cc(CC(=O)N2CCC(Nc3cccc(F)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C26H35FN4O2/c1-19-17-30(13-10-28-19)18-21-7-6-20(14-25(21)33-2)15-26(32)31-11-8-23(9-12-31)29-24-5-3-4-22(27)16-24/h3-7,14,16,19,23,28-29H,8-13,15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyRZUVFLXHPIZOTG-IBGZPJMESA-N
MW454.59 g/mol
LogP3.27
Rot. Bonds7

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

1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 15984187) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
PubChem CID15984187
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1cc(CC(=O)N2CCC(Nc3cccc(F)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C26H35FN4O2/c1-19-17-30(13-10-28-19)18-21-7-6-20(14-25(21)33-2)15-26(32)31-11-8-23(9-12-31)29-24-5-3-4-22(27)16-24/h3-7,14,16,19,23,28-29H,8-13,15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyRZUVFLXHPIZOTG-IBGZPJMESA-N
XLogP3.27
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone (CID 15984187) is 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone is COc1cc(CC(=O)N2CCC(Nc3cccc(F)c3)CC2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is RZUVFLXHPIZOTG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-19-17-30(13-10-28-19)18-21-7-6-20(14-25(21)33-2)15-26(32)31-11-8-23(9-12-31)29-24-5-3-4-22(27)16-24/h3-7,14,16,19,23,28-29H,8-13,15,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone?
1-[4-(3-fluoroanilino)piperidin-1-yl]-2-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 454.59 g/mol, XLogP of 3.27, 7 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-[3-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 15984187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).