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

C28H26ClF3N4O4S — CID 121471728

IUPAC(4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
SMILESCOc1ccc(C(O)(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C28H26ClF3N4O4S/c1-40-23-9-4-19(5-10-23)27(37,18-2-7-21(29)8-3-18)20-6-11-25-24(16-20)26(17-33-35-25)34-22-12-14-36(15-13-22)41(38,39)28(30,31)32/h2-11,16-17,22,37H,12-15H2,1H3,(H,34,35)
InChIKeyXPBIGGPIWHPPDY-UHFFFAOYSA-N
MW607.05 g/mol
LogP5.30
Rot. Bonds7

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

(4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol (PubChem CID 121471728) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
PubChem CID121471728
Molecular FormulaC28H26ClF3N4O4S
Molecular Weight607.05 g/mol
Exact Mass606.13
IUPAC Name(4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol
SMILESCOc1ccc(C(O)(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C28H26ClF3N4O4S/c1-40-23-9-4-19(5-10-23)27(37,18-2-7-21(29)8-3-18)20-6-11-25-24(16-20)26(17-33-35-25)34-22-12-14-36(15-13-22)41(38,39)28(30,31)32/h2-11,16-17,22,37H,12-15H2,1H3,(H,34,35)
InChIKeyXPBIGGPIWHPPDY-UHFFFAOYSA-N
XLogP5.30
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.05
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
The IUPAC name of (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol (CID 121471728) is (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol is COc1ccc(C(O)(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1.
What is the InChIKey of (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
The InChIKey is XPBIGGPIWHPPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c1-40-23-9-4-19(5-10-23)27(37,18-2-7-21(29)8-3-18)20-6-11-25-24(16-20)26(17-33-35-25)34-22-12-14-36(15-13-22)41(38,39)28(30,31)32/h2-11,16-17,22,37H,12-15H2,1H3,(H,34,35).
What are the key properties of (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol?
(4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol has a molecular weight of 607.05 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-methoxyphenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]cinnolin-6-yl]methanol is sourced from PubChem (CID 121471728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).