(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid

C27H36ClF3N4O4 — CID 170308675

About (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 170308675) has the molecular formula C27H36ClF3N4O4 and a molecular weight of 573.06 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 170308675
• Molecular Formula: C27H36ClF3N4O4
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.24
• IUPAC Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H35ClN4O2.C2HF3O2/c1-4-27-25(31)24-15-30(22(16-32-24)14-18-5-9-20(26)10-6-18)21-11-7-19(8-12-21)23-13-17(2)29(3)28-23;3-2(4,5)1(6)7/h5-6,9-10,13,19,21-22,24H,4,7-8,11-12,14-16H2,1-3H3,(H,27,31);(H,6,7)/t19?,21?,22-,24+;/m0./s1
• InChIKey: KFEHQMRODFUGDI-FXHZXLKNSA-N
• XLogP: 4.49
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 170308675) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid is CCNC(=O)[C@H]1CN(C2CCC(c3cc(C)n(C)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KFEHQMRODFUGDI-FXHZXLKNSA-N. The full InChI is InChI=1S/C25H35ClN4O2.C2HF3O2/c1-4-27-25(31)24-15-30(22(16-32-24)14-18-5-9-20(26)10-6-18)21-11-7-19(8-12-21)23-13-17(2)29(3)28-23;3-2(4,5)1(6)7/h5-6,9-10,13,19,21-22,24H,4,7-8,11-12,14-16H2,1-3H3,(H,27,31);(H,6,7)/t19?,21?,22-,24+;/m0./s1.

What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.06 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).