N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C24H32ClF3N4O3S — CID 169321052

About N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 169321052) has the molecular formula C24H32ClF3N4O3S and a molecular weight of 549.06 g/mol. Its IUPAC name is N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 169321052
• Molecular Formula: C24H32ClF3N4O3S
• Molecular Weight: 549.06 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: Cc1cc(C2CCC(N3C[C@H](CNS(=O)(=O)C(F)(F)F)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
• InChI: InChI=1S/C24H32ClF3N4O3S/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-14-22(13-29-36(33,34)24(26,27)28)35-15-21(32)12-17-3-7-19(25)8-4-17/h3-4,7-8,11,18,20-22,29H,5-6,9-10,12-15H2,1-2H3/t18?,20?,21-,22-/m0/s1
• InChIKey: URFDLCNSYQQKDY-QJWFJBDNSA-N
• XLogP: 4.16
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 169321052) is N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

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

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

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

The InChIKey is URFDLCNSYQQKDY-QJWFJBDNSA-N. The full InChI is InChI=1S/C24H32ClF3N4O3S/c1-16-11-23(30-31(16)2)18-5-9-20(10-6-18)32-14-22(13-29-36(33,34)24(26,27)28)35-15-21(32)12-17-3-7-19(25)8-4-17/h3-4,7-8,11,18,20-22,29H,5-6,9-10,12-15H2,1-2H3/t18?,20?,21-,22-/m0/s1.

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

N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 549.06 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 169321052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).