[5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate

C41H32ClF3N4O3 — CID 87441166

IUPAC[5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
SMILESCc1ccc(Nc2cnc(-c3cccc(Cl)c3)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c1
InChIInChI=1S/C41H32ClF3N4O3/c1-23-12-14-35(48-29-18-25(3)37(46-21-29)27-8-7-9-28(42)20-27)32(16-23)39(50)52-40(51)33-17-24(2)13-15-36(33)49-30-19-26(4)38(47-22-30)31-10-5-6-11-34(31)41(43,44)45/h5-22,48-49H,1-4H3
InChIKeyIJSJQYBTYCYVDT-UHFFFAOYSA-N
MW721.18 g/mol
LogP11.20
Rot. Bonds8

About [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate

[5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 87441166) has the molecular formula C41H32ClF3N4O3 and a molecular weight of 721.18 g/mol. Its IUPAC name is [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Name[5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID87441166
Molecular FormulaC41H32ClF3N4O3
Molecular Weight721.18 g/mol
Exact Mass720.21
IUPAC Name[5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
SMILESCc1ccc(Nc2cnc(-c3cccc(Cl)c3)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c1
InChIInChI=1S/C41H32ClF3N4O3/c1-23-12-14-35(48-29-18-25(3)37(46-21-29)27-8-7-9-28(42)20-27)32(16-23)39(50)52-40(51)33-17-24(2)13-15-36(33)49-30-19-26(4)38(47-22-30)31-10-5-6-11-34(31)41(43,44)45/h5-22,48-49H,1-4H3
InChIKeyIJSJQYBTYCYVDT-UHFFFAOYSA-N
XLogP11.20
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.18
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate (CID 87441166) is [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate is Cc1ccc(Nc2cnc(-c3cccc(Cl)c3)c(C)c2)c(C(=O)OC(=O)c2cc(C)ccc2Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c1.
What is the InChIKey of [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is IJSJQYBTYCYVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32ClF3N4O3/c1-23-12-14-35(48-29-18-25(3)37(46-21-29)27-8-7-9-28(42)20-27)32(16-23)39(50)52-40(51)33-17-24(2)13-15-36(33)49-30-19-26(4)38(47-22-30)31-10-5-6-11-34(31)41(43,44)45/h5-22,48-49H,1-4H3.
What are the key properties of [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate?
[5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 721.18 g/mol, XLogP of 11.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 87441166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).