2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C21H20ClF4N3O3S — CID 88878225

About 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 88878225) has the molecular formula C21H20ClF4N3O3S and a molecular weight of 505.92 g/mol. Its IUPAC name is 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 88878225
• Molecular Formula: C21H20ClF4N3O3S
• Molecular Weight: 505.92 g/mol
• Exact Mass: 505.09
• IUPAC Name: 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: CC#CC1CN(S(=O)(=O)c2cnc(Cl)c(F)c2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C21H20ClF4N3O3S/c1-3-4-16-13-28(33(31,32)17-11-18(23)19(22)27-12-17)9-10-29(16)15-7-5-14(6-8-15)20(2,30)21(24,25)26/h5-8,11-12,16,30H,9-10,13H2,1-2H3
• InChIKey: ASSVNSQQGZQICD-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.92
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 88878225) is 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC#CC1CN(S(=O)(=O)c2cnc(Cl)c(F)c2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is ASSVNSQQGZQICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O3S/c1-3-4-16-13-28(33(31,32)17-11-18(23)19(22)27-12-17)9-10-29(16)15-7-5-14(6-8-15)20(2,30)21(24,25)26/h5-8,11-12,16,30H,9-10,13H2,1-2H3.

What are the key properties of 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?

2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 505.92 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 88878225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).