6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine

C27H23F5N4O2S — CID 121471666

IUPAC6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H23F5N4O2S/c28-20-6-1-17(2-7-20)26(18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-33-35-24)34-22-11-13-36(14-12-22)39(37,38)27(30,31)32/h1-10,15-16,22,26H,11-14H2,(H,34,35)
InChIKeyJFLZCBPROXZNIF-UHFFFAOYSA-N
MW562.56 g/mol
LogP5.81
Rot. Bonds6

About 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine

6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine (PubChem CID 121471666) has the molecular formula C27H23F5N4O2S and a molecular weight of 562.56 g/mol. Its IUPAC name is 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
PubChem CID121471666
Molecular FormulaC27H23F5N4O2S
Molecular Weight562.56 g/mol
Exact Mass562.15
IUPAC Name6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H23F5N4O2S/c28-20-6-1-17(2-7-20)26(18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-33-35-24)34-22-11-13-36(14-12-22)39(37,38)27(30,31)32/h1-10,15-16,22,26H,11-14H2,(H,34,35)
InChIKeyJFLZCBPROXZNIF-UHFFFAOYSA-N
XLogP5.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
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-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
The IUPAC name of 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine (CID 121471666) is 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine.
What is the SMILES notation for 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
The canonical SMILES for 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine is O=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
The InChIKey is JFLZCBPROXZNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O2S/c28-20-6-1-17(2-7-20)26(18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-33-35-24)34-22-11-13-36(14-12-22)39(37,38)27(30,31)32/h1-10,15-16,22,26H,11-14H2,(H,34,35).
What are the key properties of 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine has a molecular weight of 562.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine is sourced from PubChem (CID 121471666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).