3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one

C27H37FN4O — CID 15984238

IUPAC3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C27H37FN4O/c1-20-17-31(18-21(2)29-20)19-23-5-3-22(4-6-23)7-12-27(33)32-15-13-26(14-16-32)30-25-10-8-24(28)9-11-25/h3-6,8-11,20-21,26,29-30H,7,12-19H2,1-2H3/t20-,21+
InChIKeyWYRVEQKOBORSQY-OYRHEFFESA-N
MW452.62 g/mol
LogP4.04
Rot. Bonds7

About 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one

3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one (PubChem CID 15984238) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one
PubChem CID15984238
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one
SMILESC[C@@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C27H37FN4O/c1-20-17-31(18-21(2)29-20)19-23-5-3-22(4-6-23)7-12-27(33)32-15-13-26(14-16-32)30-25-10-8-24(28)9-11-25/h3-6,8-11,20-21,26,29-30H,7,12-19H2,1-2H3/t20-,21+
InChIKeyWYRVEQKOBORSQY-OYRHEFFESA-N
XLogP4.04
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one (CID 15984238) is 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one is C[C@@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one?
The InChIKey is WYRVEQKOBORSQY-OYRHEFFESA-N. The full InChI is InChI=1S/C27H37FN4O/c1-20-17-31(18-21(2)29-20)19-23-5-3-22(4-6-23)7-12-27(33)32-15-13-26(14-16-32)30-25-10-8-24(28)9-11-25/h3-6,8-11,20-21,26,29-30H,7,12-19H2,1-2H3/t20-,21+.
What are the key properties of 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one?
3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one has a molecular weight of 452.62 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 15984238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).