N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C30H30F3N5O3 — CID 77108322

IUPACN-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(OCCN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H30F3N5O3/c1-19-5-12-25(40-16-15-38(3)4)17-26(19)36-28(39)22-6-10-23(11-7-22)35-29-34-18-20(2)27(37-29)21-8-13-24(14-9-21)41-30(31,32)33/h5-14,17-18H,15-16H2,1-4H3,(H,36,39)(H,34,35,37)
InChIKeyIZGJVAHSQBDUQX-UHFFFAOYSA-N
MW565.60 g/mol
LogP6.60
Rot. Bonds10

About N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 77108322) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID77108322
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC NameN-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(OCCN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H30F3N5O3/c1-19-5-12-25(40-16-15-38(3)4)17-26(19)36-28(39)22-6-10-23(11-7-22)35-29-34-18-20(2)27(37-29)21-8-13-24(14-9-21)41-30(31,32)33/h5-14,17-18H,15-16H2,1-4H3,(H,36,39)(H,34,35,37)
InChIKeyIZGJVAHSQBDUQX-UHFFFAOYSA-N
XLogP6.60
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 77108322) is N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(OCCN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is IZGJVAHSQBDUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-19-5-12-25(40-16-15-38(3)4)17-26(19)36-28(39)22-6-10-23(11-7-22)35-29-34-18-20(2)27(37-29)21-8-13-24(14-9-21)41-30(31,32)33/h5-14,17-18H,15-16H2,1-4H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 565.60 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 77108322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).