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

C29H27F3N4O2 — CID 72724859

IUPACN-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCCCc1cc(-c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1
InChIInChI=1S/C29H27F3N4O2/c1-4-6-23-17-25(20-11-15-24(16-12-20)38-29(30,31)32)35-28(34-23)33-22-13-9-21(10-14-22)27(37)36-26-18(2)7-5-8-19(26)3/h5,7-17H,4,6H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyFRGQCWMZTZPBRJ-UHFFFAOYSA-N
MW520.56 g/mol
LogP7.61
Rot. Bonds8

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

N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724859) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID72724859
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC NameN-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCCCc1cc(-c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1
InChIInChI=1S/C29H27F3N4O2/c1-4-6-23-17-25(20-11-15-24(16-12-20)38-29(30,31)32)35-28(34-23)33-22-13-9-21(10-14-22)27(37)36-26-18(2)7-5-8-19(26)3/h5,7-17H,4,6H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyFRGQCWMZTZPBRJ-UHFFFAOYSA-N
XLogP7.61
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Gnf-2
CID 5311510
2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166
N-[2-methyl-5-[(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314167
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314188
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328610
N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328612
N-[5-[(tert-butylamino)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76335933

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724859) is N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is CCCc1cc(-c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is FRGQCWMZTZPBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-4-6-23-17-25(20-11-15-24(16-12-20)38-29(30,31)32)35-28(34-23)33-22-13-9-21(10-14-22)27(37)36-26-18(2)7-5-8-19(26)3/h5,7-17H,4,6H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 520.56 g/mol, XLogP of 7.61, 8 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-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).