1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one

C26H35FN4O — CID 15984241

IUPAC1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one
SMILESC[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIInChI=1S/C26H35FN4O/c1-20-18-30(16-13-28-20)19-22-7-5-21(6-8-22)9-10-26(32)31-14-11-24(12-15-31)29-25-4-2-3-23(27)17-25/h2-8,17,20,24,28-29H,9-16,18-19H2,1H3/t20-/m0/s1
InChIKeyKGOGIJXNFVIMTA-FQEVSTJZSA-N
MW438.59 g/mol
LogP3.66
Rot. Bonds7

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

1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one (PubChem CID 15984241) has the molecular formula C26H35FN4O and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one
PubChem CID15984241
Molecular FormulaC26H35FN4O
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC Name1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one
SMILESC[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIInChI=1S/C26H35FN4O/c1-20-18-30(16-13-28-20)19-22-7-5-21(6-8-22)9-10-26(32)31-14-11-24(12-15-31)29-25-4-2-3-23(27)17-25/h2-8,17,20,24,28-29H,9-16,18-19H2,1H3/t20-/m0/s1
InChIKeyKGOGIJXNFVIMTA-FQEVSTJZSA-N
XLogP3.66
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one (CID 15984241) is 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one is C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1.
What is the InChIKey of 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one?
The InChIKey is KGOGIJXNFVIMTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35FN4O/c1-20-18-30(16-13-28-20)19-22-7-5-21(6-8-22)9-10-26(32)31-14-11-24(12-15-31)29-25-4-2-3-23(27)17-25/h2-8,17,20,24,28-29H,9-16,18-19H2,1H3/t20-/m0/s1.
What are the key properties of 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one?
1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one has a molecular weight of 438.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoroanilino)piperidin-1-yl]-3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]propan-1-one is sourced from PubChem (CID 15984241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).