(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid

C26H35ClF3N3O5S — CID 170308656

About (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 170308656) has the molecular formula C26H35ClF3N3O5S and a molecular weight of 594.10 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 170308656
• Molecular Formula: C26H35ClF3N3O5S
• Molecular Weight: 594.10 g/mol
• Exact Mass: 593.19
• IUPAC Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cnn1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34ClN3O3S.C2HF3O2/c1-17-24(13-26-27(17)2)19-6-10-21(11-7-19)28-14-23(16-32(3,29)30)31-15-22(28)12-18-4-8-20(25)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,13,19,21-23H,6-7,10-12,14-16H2,1-3H3;(H,6,7)/t19?,21?,22-,23+;/m0./s1
• InChIKey: RSEBKRZVBLHHKE-VQKIPTDDSA-N
• XLogP: 4.40
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.10
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid (CID 170308656) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid is Cc1c(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cnn1C.O=C(O)C(F)(F)F.

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

The InChIKey is RSEBKRZVBLHHKE-VQKIPTDDSA-N. The full InChI is InChI=1S/C24H34ClN3O3S.C2HF3O2/c1-17-24(13-26-27(17)2)19-6-10-21(11-7-19)28-14-23(16-32(3,29)30)31-15-22(28)12-18-4-8-20(25)9-5-18;3-2(4,5)1(6)7/h4-5,8-9,13,19,21-23H,6-7,10-12,14-16H2,1-3H3;(H,6,7)/t19?,21?,22-,23+;/m0./s1.

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

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 594.10 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).