(2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

C26H31F3N4O4S — CID 145480421

About (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

(2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (PubChem CID 145480421) has the molecular formula C26H31F3N4O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
• PubChem CID: 145480421
• Molecular Formula: C26H31F3N4O4S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.20
• IUPAC Name: (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
• SMILES: C#C/C(=N\C=C/C)NC(=O)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O
• InChI: InChI=1S/C26H31F3N4O4S/c1-3-13-30-23(4-2)31-25(35)22(16-19-9-6-5-7-10-19)33-15-14-32(18-24(33)34)38(36,37)21-12-8-11-20(17-21)26(27,28)29/h2-3,8,11-13,17,19,22H,5-7,9-10,14-16,18H2,1H3,(H,30,31,35)/b13-3-/t22-/m0/s1
• InChIKey: XACQRANFRNPRPR-OUJUQZFUSA-N
• XLogP: 3.56
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?

The IUPAC name of (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (CID 145480421) is (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.

What is the SMILES notation for (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?

The canonical SMILES for (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is C#C/C(=N\C=C/C)NC(=O)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O.

What is the InChIKey of (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?

The InChIKey is XACQRANFRNPRPR-OUJUQZFUSA-N. The full InChI is InChI=1S/C26H31F3N4O4S/c1-3-13-30-23(4-2)31-25(35)22(16-19-9-6-5-7-10-19)33-15-14-32(18-24(33)34)38(36,37)21-12-8-11-20(17-21)26(27,28)29/h2-3,8,11-13,17,19,22H,5-7,9-10,14-16,18H2,1H3,(H,30,31,35)/b13-3-/t22-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?

(2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide has a molecular weight of 552.62 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-N-[C-ethynyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 145480421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).