N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C29H27F4N5O2 — CID 77108386

IUPACN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C29H27F4N5O2/c1-17-5-6-19(16-38(3)4)13-25(17)35-27(39)21-9-12-24(23(30)14-21)36-28-34-15-18(2)26(37-28)20-7-10-22(11-8-20)40-29(31,32)33/h5-15H,16H2,1-4H3,(H,35,39)(H,34,36,37)
InChIKeyWQKJHHTVVKVDFY-UHFFFAOYSA-N
MW553.56 g/mol
LogP6.86
Rot. Bonds8

About N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 77108386) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID77108386
Molecular FormulaC29H27F4N5O2
Molecular Weight553.56 g/mol
Exact Mass553.21
IUPAC NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C29H27F4N5O2/c1-17-5-6-19(16-38(3)4)13-25(17)35-27(39)21-9-12-24(23(30)14-21)36-28-34-15-18(2)26(37-28)20-7-10-22(11-8-20)40-29(31,32)33/h5-15H,16H2,1-4H3,(H,35,39)(H,34,36,37)
InChIKeyWQKJHHTVVKVDFY-UHFFFAOYSA-N
XLogP6.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 77108386) is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is WQKJHHTVVKVDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c1-17-5-6-19(16-38(3)4)13-25(17)35-27(39)21-9-12-24(23(30)14-21)36-28-34-15-18(2)26(37-28)20-7-10-22(11-8-20)40-29(31,32)33/h5-15H,16H2,1-4H3,(H,35,39)(H,34,36,37).
What are the key properties of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 553.56 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 77108386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).