6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine

C29H20Cl2F3N3 — CID 121476398

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C29H20Cl2F3N3/c30-23-10-3-19(4-11-23)28(20-5-12-24(31)13-6-20)21-7-14-26-25(15-21)27(17-36-37-26)35-16-18-1-8-22(9-2-18)29(32,33)34/h1-15,17,28H,16H2,(H,35,37)
InChIKeyDVZZTBLDTWFFLB-UHFFFAOYSA-N
MW538.40 g/mol
LogP8.75
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine (PubChem CID 121476398) has the molecular formula C29H20Cl2F3N3 and a molecular weight of 538.40 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
PubChem CID121476398
Molecular FormulaC29H20Cl2F3N3
Molecular Weight538.40 g/mol
Exact Mass537.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C29H20Cl2F3N3/c30-23-10-3-19(4-11-23)28(20-5-12-24(31)13-6-20)21-7-14-26-25(15-21)27(17-36-37-26)35-16-18-1-8-22(9-2-18)29(32,33)34/h1-15,17,28H,16H2,(H,35,37)
InChIKeyDVZZTBLDTWFFLB-UHFFFAOYSA-N
XLogP8.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine (CID 121476398) is 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine is FC(F)(F)c1ccc(CNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine?
The InChIKey is DVZZTBLDTWFFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3/c30-23-10-3-19(4-11-23)28(20-5-12-24(31)13-6-20)21-7-14-26-25(15-21)27(17-36-37-26)35-16-18-1-8-22(9-2-18)29(32,33)34/h1-15,17,28H,16H2,(H,35,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine has a molecular weight of 538.40 g/mol, XLogP of 8.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine is sourced from PubChem (CID 121476398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).