N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide

C27H22F3N3O2 — CID 72724929

IUPACN-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H22F3N3O2/c1-17-5-3-6-18(2)25(17)33-26(34)20-9-13-21(14-10-20)31-24-8-4-7-23(32-24)19-11-15-22(16-12-19)35-27(28,29)30/h3-16H,1-2H3,(H,31,32)(H,33,34)
InChIKeyBMKSKYFAQJWLPS-UHFFFAOYSA-N
MW477.49 g/mol
LogP7.26
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide (PubChem CID 72724929) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide
PubChem CID72724929
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC NameN-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H22F3N3O2/c1-17-5-3-6-18(2)25(17)33-26(34)20-9-13-21(14-10-20)31-24-8-4-7-23(32-24)19-11-15-22(16-12-19)35-27(28,29)30/h3-16H,1-2H3,(H,31,32)(H,33,34)
InChIKeyBMKSKYFAQJWLPS-UHFFFAOYSA-N
XLogP7.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide (CID 72724929) is N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide?
The InChIKey is BMKSKYFAQJWLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c1-17-5-3-6-18(2)25(17)33-26(34)20-9-13-21(14-10-20)31-24-8-4-7-23(32-24)19-11-15-22(16-12-19)35-27(28,29)30/h3-16H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide has a molecular weight of 477.49 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 72724929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).