(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine

C24H31ClF3N3O3S — CID 169320989

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine (PubChem CID 169320989) has the molecular formula C24H31ClF3N3O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine.

Molecular Properties

• Compound Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
• PubChem CID: 169320989
• Molecular Formula: C24H31ClF3N3O3S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.17
• IUPAC Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
• SMILES: Cn1nc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C24H31ClF3N3O3S/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-35(2,32)33)34-14-20(31)11-16-3-7-18(25)8-4-16/h3-4,7-8,12,17,19-21H,5-6,9-11,13-15H2,1-2H3/t17?,19?,20-,21+/m0/s1
• InChIKey: XAAXBLKLIHRGBD-NLDTVIPQSA-N
• XLogP: 4.48
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine (CID 169320989) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine.

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

The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine is Cn1nc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C(F)(F)F.

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

The InChIKey is XAAXBLKLIHRGBD-NLDTVIPQSA-N. The full InChI is InChI=1S/C24H31ClF3N3O3S/c1-30-23(24(26,27)28)12-22(29-30)17-5-9-19(10-6-17)31-13-21(15-35(2,32)33)34-14-20(31)11-16-3-7-18(25)8-4-16/h3-4,7-8,12,17,19-21H,5-6,9-11,13-15H2,1-2H3/t17?,19?,20-,21+/m0/s1.

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

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine has a molecular weight of 534.04 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine is sourced from PubChem (CID 169320989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).