(4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol

C27H23ClF4N4O3S — CID 121471611

IUPAC(4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
SMILESO=S(=O)(N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H23ClF4N4O3S/c28-20-6-1-17(2-7-20)26(37,18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-33-35-24)34-22-11-13-36(14-12-22)40(38,39)27(30,31)32/h1-10,15-16,22,37H,11-14H2,(H,34,35)
InChIKeyQRKWNELXLUDCLF-UHFFFAOYSA-N
MW595.02 g/mol
LogP5.43
Rot. Bonds6

About (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol

(4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol (PubChem CID 121471611) has the molecular formula C27H23ClF4N4O3S and a molecular weight of 595.02 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
PubChem CID121471611
Molecular FormulaC27H23ClF4N4O3S
Molecular Weight595.02 g/mol
Exact Mass594.11
IUPAC Name(4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
SMILESO=S(=O)(N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C27H23ClF4N4O3S/c28-20-6-1-17(2-7-20)26(37,18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-33-35-24)34-22-11-13-36(14-12-22)40(38,39)27(30,31)32/h1-10,15-16,22,37H,11-14H2,(H,34,35)
InChIKeyQRKWNELXLUDCLF-UHFFFAOYSA-N
XLogP5.43
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.02
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
CID 121471774
Bis(4-chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
CID 121471780
6-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
CID 121471624
6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
CID 121471715
Bis(4-chlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
CID 121476399
Bis(4-chlorophenyl)-[4-[[3-(trifluoromethyl)phenyl]methylamino]cinnolin-6-yl]methanol
CID 121476400
Tert-butyl 4-([6-[bis(4-chlorophenyl)(hydroxy)methyl]cinnolin-4-yl]amino)piperidine-1-carboxy late
CID 121471733
Bis(4-chlorophenyl)-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]cinnolin-6-yl]methanol
CID 121471661
(4-Chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
CID 121471728
Tert-butyl 4-([6-[bis(4-fluorophenyl)(hydroxy)methyl]cinnolin-4-yl]amino)piperidine-1-carboxylate
CID 121471762
4-[[6-[Bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid
CID 121485586
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
CID 171503955

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
The IUPAC name of (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol (CID 121471611) is (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol is O=S(=O)(N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
The InChIKey is QRKWNELXLUDCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N4O3S/c28-20-6-1-17(2-7-20)26(37,18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-33-35-24)34-22-11-13-36(14-12-22)40(38,39)27(30,31)32/h1-10,15-16,22,37H,11-14H2,(H,34,35).
What are the key properties of (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
(4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol has a molecular weight of 595.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-fluorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol is sourced from PubChem (CID 121471611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).