acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one

C25H34ClF2N5O4 — CID 158383470

About acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one

acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one (PubChem CID 158383470) has the molecular formula C25H34ClF2N5O4 and a molecular weight of 542.03 g/mol. Its IUPAC name is acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one.

Molecular Properties

• Compound Name: acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one
• PubChem CID: 158383470
• Molecular Formula: C25H34ClF2N5O4
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.23
• IUPAC Name: acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one
• SMILES: CC(=O)O.NC1=NN=C(N2CCC(N3C[C@H](C(=O)CCC(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C23H30ClF2N5O2.C2H4O2/c24-16-3-1-15(2-4-16)11-18-14-33-20(19(32)5-6-21(25)26)13-31(18)17-7-9-30(10-8-17)23-12-22(27)28-29-23;1-2(3)4/h1-4,17-18,20-21H,5-14H2,(H2,27,28);1H3,(H,3,4)/t18-,20+;/m0./s1
• InChIKey: PXZLLXWNNSAQTQ-VKLKMBQZSA-N
• XLogP: 3.20
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.03
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one?

The IUPAC name of acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one (CID 158383470) is acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one.

What is the SMILES notation for acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one?

The canonical SMILES for acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one is CC(=O)O.NC1=NN=C(N2CCC(N3C[C@H](C(=O)CCC(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one?

The InChIKey is PXZLLXWNNSAQTQ-VKLKMBQZSA-N. The full InChI is InChI=1S/C23H30ClF2N5O2.C2H4O2/c24-16-3-1-15(2-4-16)11-18-14-33-20(19(32)5-6-21(25)26)13-31(18)17-7-9-30(10-8-17)23-12-22(27)28-29-23;1-2(3)4/h1-4,17-18,20-21H,5-14H2,(H2,27,28);1H3,(H,3,4)/t18-,20+;/m0./s1.

What are the key properties of acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one?

acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one has a molecular weight of 542.03 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4,4-difluorobutan-1-one is sourced from PubChem (CID 158383470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).