(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate

C25H29ClF3N3O4 — CID 170308583

About (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate (PubChem CID 170308583) has the molecular formula C25H29ClF3N3O4 and a molecular weight of 527.97 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
• PubChem CID: 170308583
• Molecular Formula: C25H29ClF3N3O4
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.18
• IUPAC Name: (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
• SMILES: Cc1cc(C2CCC(N3C[C@H](C(=O)OC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
• InChI: InChI=1S/C25H29ClF3N3O4/c1-15-11-21(30-31(15)2)17-5-9-19(10-6-17)32-13-22(23(33)36-24(34)25(27,28)29)35-14-20(32)12-16-3-7-18(26)8-4-16/h3-4,7-8,11,17,19-20,22H,5-6,9-10,12-14H2,1-2H3/t17?,19?,20-,22+/m0/s1
• InChIKey: YFEAOVZGPOGCBS-QOLBBYBCSA-N
• XLogP: 4.35
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate (CID 170308583) is (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate is Cc1cc(C2CCC(N3C[C@H](C(=O)OC(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?

The InChIKey is YFEAOVZGPOGCBS-QOLBBYBCSA-N. The full InChI is InChI=1S/C25H29ClF3N3O4/c1-15-11-21(30-31(15)2)17-5-9-19(10-6-17)32-13-22(23(33)36-24(34)25(27,28)29)35-14-20(32)12-16-3-7-18(26)8-4-16/h3-4,7-8,11,17,19-20,22H,5-6,9-10,12-14H2,1-2H3/t17?,19?,20-,22+/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?

(2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate has a molecular weight of 527.97 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate is sourced from PubChem (CID 170308583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).