1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine

C20H15Cl2F6N5O2S — CID 5102340

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine (PubChem CID 5102340) has the molecular formula C20H15Cl2F6N5O2S and a molecular weight of 574.33 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine
• PubChem CID: 5102340
• Molecular Formula: C20H15Cl2F6N5O2S
• Molecular Weight: 574.33 g/mol
• Exact Mass: 573.02
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine
• SMILES: O=S(=O)(c1cccn1-c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C20H15Cl2F6N5O2S/c21-14-8-12(19(23,24)25)10-29-17(14)31-4-6-32(7-5-31)36(34,35)16-2-1-3-33(16)18-15(22)9-13(11-30-18)20(26,27)28/h1-3,8-11H,4-7H2
• InChIKey: UKKSHKJGXAIETE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.33
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine?

The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine (CID 5102340) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine.

What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine?

The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine is O=S(=O)(c1cccn1-c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine?

The InChIKey is UKKSHKJGXAIETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F6N5O2S/c21-14-8-12(19(23,24)25)10-29-17(14)31-4-6-32(7-5-31)36(34,35)16-2-1-3-33(16)18-15(22)9-13(11-30-18)20(26,27)28/h1-3,8-11H,4-7H2.

What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine?

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine has a molecular weight of 574.33 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]sulfonylpiperazine is sourced from PubChem (CID 5102340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).