6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine

C28H26ClF3N4O3S — CID 121471715

IUPAC6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
SMILESCOc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C28H26ClF3N4O3S/c1-39-23-9-4-19(5-10-23)27(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)40(37,38)28(30,31)32/h2-11,16-17,22,27H,12-15H2,1H3,(H,34,35)
InChIKeyXERABFCPNOONEK-UHFFFAOYSA-N
MW591.06 g/mol
LogP6.20
Rot. Bonds7

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

6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine (PubChem CID 121471715) has the molecular formula C28H26ClF3N4O3S and a molecular weight of 591.06 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
PubChem CID121471715
Molecular FormulaC28H26ClF3N4O3S
Molecular Weight591.06 g/mol
Exact Mass590.14
IUPAC Name6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
SMILESCOc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C28H26ClF3N4O3S/c1-39-23-9-4-19(5-10-23)27(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)40(37,38)28(30,31)32/h2-11,16-17,22,27H,12-15H2,1H3,(H,34,35)
InChIKeyXERABFCPNOONEK-UHFFFAOYSA-N
XLogP6.20
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine (CID 121471715) is 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine is COc1ccc(C(c2ccc(Cl)cc2)c2ccc3nncc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
The InChIKey is XERABFCPNOONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O3S/c1-39-23-9-4-19(5-10-23)27(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)40(37,38)28(30,31)32/h2-11,16-17,22,27H,12-15H2,1H3,(H,34,35).
What are the key properties of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine?
6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine has a molecular weight of 591.06 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine is sourced from PubChem (CID 121471715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).