bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol

C26H21Cl2F3N4O3S — CID 121471661

IUPACbis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol
SMILESO=S(=O)(N1CCN(c2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C26H21Cl2F3N4O3S/c27-20-6-1-17(2-7-20)25(36,18-3-8-21(28)9-4-18)19-5-10-23-22(15-19)24(16-32-33-23)34-11-13-35(14-12-34)39(37,38)26(29,30)31/h1-10,15-16,36H,11-14H2
InChIKeyUZSLYVRKLQFDBW-UHFFFAOYSA-N
MW597.45 g/mol
LogP5.19
Rot. Bonds5

About bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol

bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol (PubChem CID 121471661) has the molecular formula C26H21Cl2F3N4O3S and a molecular weight of 597.45 g/mol. Its IUPAC name is bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol.

Molecular Properties

Compound Namebis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol
PubChem CID121471661
Molecular FormulaC26H21Cl2F3N4O3S
Molecular Weight597.45 g/mol
Exact Mass596.07
IUPAC Namebis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol
SMILESO=S(=O)(N1CCN(c2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C26H21Cl2F3N4O3S/c27-20-6-1-17(2-7-20)25(36,18-3-8-21(28)9-4-18)19-5-10-23-22(15-19)24(16-32-33-23)34-11-13-35(14-12-34)39(37,38)26(29,30)31/h1-10,15-16,36H,11-14H2
InChIKeyUZSLYVRKLQFDBW-UHFFFAOYSA-N
XLogP5.19
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol?
The IUPAC name of bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol (CID 121471661) is bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol.
What is the SMILES notation for bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol?
The canonical SMILES for bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol is O=S(=O)(N1CCN(c2cnnc3ccc(C(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol?
The InChIKey is UZSLYVRKLQFDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O3S/c27-20-6-1-17(2-7-20)25(36,18-3-8-21(28)9-4-18)19-5-10-23-22(15-19)24(16-32-33-23)34-11-13-35(14-12-34)39(37,38)26(29,30)31/h1-10,15-16,36H,11-14H2.
What are the key properties of bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol?
bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol has a molecular weight of 597.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol is sourced from PubChem (CID 121471661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).