4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide

C26H23F3N4O — CID 11719630

IUPAC4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN(C)C)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C26H23F3N4O/c1-16-4-9-22(12-23(16)17-5-7-19-13-30-31-14-21(19)10-17)32-25(34)18-6-8-20(15-33(2)3)24(11-18)26(27,28)29/h4-14H,15H2,1-3H3,(H,32,34)
InChIKeyVLTMZUJBRIXLPY-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.94
Rot. Bonds5

About 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide

4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide (PubChem CID 11719630) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide
PubChem CID11719630
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN(C)C)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C26H23F3N4O/c1-16-4-9-22(12-23(16)17-5-7-19-13-30-31-14-21(19)10-17)32-25(34)18-6-8-20(15-33(2)3)24(11-18)26(27,28)29/h4-14H,15H2,1-3H3,(H,32,34)
InChIKeyVLTMZUJBRIXLPY-UHFFFAOYSA-N
XLogP5.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456280
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
4-(chloromethyl)-N-[4-methyl-3-[3-(oxetan-3-yl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 118948699
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
4-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-N-pyridin-4-ylbenzamide
CID 44526072

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide (CID 11719630) is 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN(C)C)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide?
The InChIKey is VLTMZUJBRIXLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-16-4-9-22(12-23(16)17-5-7-19-13-30-31-14-21(19)10-17)32-25(34)18-6-8-20(15-33(2)3)24(11-18)26(27,28)29/h4-14H,15H2,1-3H3,(H,32,34).
What are the key properties of 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide?
4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide has a molecular weight of 464.49 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11719630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).