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

C28H25F3N4O2 — CID 72724860

IUPACN-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H25F3N4O2/c1-4-19-16-32-27(35-25(19)20-10-14-23(15-11-20)37-28(29,30)31)33-22-12-8-21(9-13-22)26(36)34-24-17(2)6-5-7-18(24)3/h5-16H,4H2,1-3H3,(H,34,36)(H,32,33,35)
InChIKeyKSYOMFKYSRLDGS-UHFFFAOYSA-N
MW506.53 g/mol
LogP7.22
Rot. Bonds7

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

N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724860) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID72724860
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCCc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H25F3N4O2/c1-4-19-16-32-27(35-25(19)20-10-14-23(15-11-20)37-28(29,30)31)33-22-12-8-21(9-13-22)26(36)34-24-17(2)6-5-7-18(24)3/h5-16H,4H2,1-3H3,(H,34,36)(H,32,33,35)
InChIKeyKSYOMFKYSRLDGS-UHFFFAOYSA-N
XLogP7.22
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 57.22
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-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724860) is N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is CCc1cnc(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-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is KSYOMFKYSRLDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-4-19-16-32-27(35-25(19)20-10-14-23(15-11-20)37-28(29,30)31)33-22-12-8-21(9-13-22)26(36)34-24-17(2)6-5-7-18(24)3/h5-16H,4H2,1-3H3,(H,34,36)(H,32,33,35).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 506.53 g/mol, XLogP of 7.22, 7 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-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).