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

C27H23F3N4O2 — CID 72725567

IUPACN-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O2/c1-16-5-4-6-17(2)23(16)33-25(35)20-7-11-21(12-8-20)32-26-31-15-18(3)24(34-26)19-9-13-22(14-10-19)36-27(28,29)30/h4-15H,1-3H3,(H,33,35)(H,31,32,34)
InChIKeyDYMWFFRVGYCZCP-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.96
Rot. Bonds6

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

N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72725567) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID72725567
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O2/c1-16-5-4-6-17(2)23(16)33-25(35)20-7-11-21(12-8-20)32-26-31-15-18(3)24(34-26)19-9-13-22(14-10-19)36-27(28,29)30/h4-15H,1-3H3,(H,33,35)(H,31,32,34)
InChIKeyDYMWFFRVGYCZCP-UHFFFAOYSA-N
XLogP6.96
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.96
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-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72725567) is N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is DYMWFFRVGYCZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-16-5-4-6-17(2)23(16)33-25(35)20-7-11-21(12-8-20)32-26-31-15-18(3)24(34-26)19-9-13-22(14-10-19)36-27(28,29)30/h4-15H,1-3H3,(H,33,35)(H,31,32,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 492.50 g/mol, XLogP of 6.96, 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-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72725567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).