N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide

C26H23F3N4O — CID 11510996

IUPACN-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C26H23F3N4O/c1-16-4-5-18(11-23(16)17-6-7-19-13-30-31-14-21(19)10-17)25(34)32-22-9-8-20(15-33(2)3)24(12-22)26(27,28)29/h4-14H,15H2,1-3H3,(H,32,34)
InChIKeyDMXWAOUYXWLNOD-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.94
Rot. Bonds5

About N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide

N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide (PubChem CID 11510996) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide
PubChem CID11510996
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC NameN-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C26H23F3N4O/c1-16-4-5-18(11-23(16)17-6-7-19-13-30-31-14-21(19)10-17)25(34)32-22-9-8-20(15-33(2)3)24(12-22)26(27,28)29/h4-14H,15H2,1-3H3,(H,32,34)
InChIKeyDMXWAOUYXWLNOD-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

CID 24941253
CID 24941253
CID 11848506
CID 11848506
CID 11848567
CID 11848567
CID 137632753
CID 137632753
CID 137654090
CID 137654090
CID 86291490
CID 86291490
CID 86567464
CID 86567464
CID 44580689
CID 44580689
CID 71562762
CID 71562762
CID 137641159
CID 137641159
CID 155542710
CID 155542710
CID 155552114
CID 155552114

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide (CID 11510996) is N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide?
The InChIKey is DMXWAOUYXWLNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-16-4-5-18(11-23(16)17-6-7-19-13-30-31-14-21(19)10-17)25(34)32-22-9-8-20(15-33(2)3)24(12-22)26(27,28)29/h4-14H,15H2,1-3H3,(H,32,34).
What are the key properties of N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide?
N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide 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 N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-phthalazin-6-ylbenzamide is sourced from PubChem (CID 11510996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).