2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone

C26H35FN4O — CID 15604512

IUPAC2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+
InChIKeyHXXABQAEGBRHAX-BGYRXZFFSA-N
MW438.59 g/mol
LogP3.65
Rot. Bonds6

About 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone

2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone (PubChem CID 15604512) has the molecular formula C26H35FN4O and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
PubChem CID15604512
Molecular FormulaC26H35FN4O
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC Name2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+
InChIKeyHXXABQAEGBRHAX-BGYRXZFFSA-N
XLogP3.65
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone (CID 15604512) is 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone is C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
The InChIKey is HXXABQAEGBRHAX-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H35FN4O/c1-19-16-30(17-20(2)28-19)18-22-5-3-21(4-6-22)15-26(32)31-13-11-25(12-14-31)29-24-9-7-23(27)8-10-24/h3-10,19-20,25,28-29H,11-18H2,1-2H3/t19-,20+.
What are the key properties of 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone?
2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone has a molecular weight of 438.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 15604512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).