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

C24H33ClF3N5O4 — CID 161242519

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

acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine (PubChem CID 161242519) has the molecular formula C24H33ClF3N5O4 and a molecular weight of 548.01 g/mol. Its IUPAC name is acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine.

Molecular Properties

• Compound Name: acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
• PubChem CID: 161242519
• Molecular Formula: C24H33ClF3N5O4
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.22
• IUPAC Name: acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
• SMILES: CC(=O)O.NC1=NN=C(N2CCC(N3C[C@H](COCC(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C22H29ClF3N5O2.C2H4O2/c23-16-3-1-15(2-4-16)9-18-12-33-19(13-32-14-22(24,25)26)11-31(18)17-5-7-30(8-6-17)21-10-20(27)28-29-21;1-2(3)4/h1-4,17-19H,5-14H2,(H2,27,28);1H3,(H,3,4)/t18-,19+;/m0./s1
• InChIKey: ZROQUOKACRUPNY-GRTNUQQKSA-N
• XLogP: 3.16
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine (CID 161242519) is acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine.

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

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

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

The InChIKey is ZROQUOKACRUPNY-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H29ClF3N5O2.C2H4O2/c23-16-3-1-15(2-4-16)9-18-12-33-19(13-32-14-22(24,25)26)11-31(18)17-5-7-30(8-6-17)21-10-20(27)28-29-21;1-2(3)4/h1-4,17-19H,5-14H2,(H2,27,28);1H3,(H,3,4)/t18-,19+;/m0./s1.

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

acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine has a molecular weight of 548.01 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxymethyl)morpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine is sourced from PubChem (CID 161242519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).