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

C28H26F3N5O — CID 127028644

IUPACN-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H26F3N5O/c1-18-9-10-19(17-36(2)3)15-24(18)34-26(37)21-11-13-22(14-12-21)33-27-32-16-23(28(29,30)31)25(35-27)20-7-5-4-6-8-20/h4-16H,17H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyWQLXOKGVPGKMCK-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.53
Rot. Bonds7

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

N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 127028644) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID127028644
Molecular FormulaC28H26F3N5O
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H26F3N5O/c1-18-9-10-19(17-36(2)3)15-24(18)34-26(37)21-11-13-22(14-12-21)33-27-32-16-23(28(29,30)31)25(35-27)20-7-5-4-6-8-20/h4-16H,17H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyWQLXOKGVPGKMCK-UHFFFAOYSA-N
XLogP6.53
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 127028644) is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WQLXOKGVPGKMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-18-9-10-19(17-36(2)3)15-24(18)34-26(37)21-11-13-22(14-12-21)33-27-32-16-23(28(29,30)31)25(35-27)20-7-5-4-6-8-20/h4-16H,17H2,1-3H3,(H,34,37)(H,32,33,35).
What are the key properties of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 505.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-phenyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127028644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).