N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H20F6N4O2 — CID 72724930

IUPACN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H20F6N4O2/c1-15-4-3-5-16(2)22(15)36-24(38)18-6-10-19(11-7-18)35-25-34-14-21(26(28,29)30)23(37-25)17-8-12-20(13-9-17)39-27(31,32)33/h3-14H,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyPCBUAQSVQWQAPU-UHFFFAOYSA-N
MW546.47 g/mol
LogP7.67
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 72724930) has the molecular formula C27H20F6N4O2 and a molecular weight of 546.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID72724930
Molecular FormulaC27H20F6N4O2
Molecular Weight546.47 g/mol
Exact Mass546.15
IUPAC NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H20F6N4O2/c1-15-4-3-5-16(2)22(15)36-24(38)18-6-10-19(11-7-18)35-25-34-14-21(26(28,29)30)23(37-25)17-8-12-20(13-9-17)39-27(31,32)33/h3-14H,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyPCBUAQSVQWQAPU-UHFFFAOYSA-N
XLogP7.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 72724930) is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is PCBUAQSVQWQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N4O2/c1-15-4-3-5-16(2)22(15)36-24(38)18-6-10-19(11-7-18)35-25-34-14-21(26(28,29)30)23(37-25)17-8-12-20(13-9-17)39-27(31,32)33/h3-14H,1-2H3,(H,36,38)(H,34,35,37).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 546.47 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).