6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline

C26H21Cl2F3N4O2S — CID 121471769

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline
SMILESO=S(=O)(N1CCN(c2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C26H21Cl2F3N4O2S/c27-20-6-1-17(2-7-20)25(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)38(36,37)26(29,30)31/h1-10,15-16,25H,11-14H2
InChIKeyIJDABLQSAUBMAB-UHFFFAOYSA-N
MW581.45 g/mol
LogP6.09
Rot. Bonds5

About 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline

6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline (PubChem CID 121471769) has the molecular formula C26H21Cl2F3N4O2S and a molecular weight of 581.45 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline
PubChem CID121471769
Molecular FormulaC26H21Cl2F3N4O2S
Molecular Weight581.45 g/mol
Exact Mass580.07
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline
SMILESO=S(=O)(N1CCN(c2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C26H21Cl2F3N4O2S/c27-20-6-1-17(2-7-20)25(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)38(36,37)26(29,30)31/h1-10,15-16,25H,11-14H2
InChIKeyIJDABLQSAUBMAB-UHFFFAOYSA-N
XLogP6.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline (CID 121471769) is 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline is O=S(=O)(N1CCN(c2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline?
The InChIKey is IJDABLQSAUBMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O2S/c27-20-6-1-17(2-7-20)25(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)38(36,37)26(29,30)31/h1-10,15-16,25H,11-14H2.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline?
6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline has a molecular weight of 581.45 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnoline is sourced from PubChem (CID 121471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).