N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C28H33F3N8O — CID 25171629

IUPACN-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H33F3N8O/c1-17-8-9-20(12-25(17)39-16-24(34-35-39)22-15-32-38(7)19(22)3)27(40)33-21-13-23(28(29,30)31)18(2)26(14-21)37(6)11-10-36(4)5/h8-9,12-16H,10-11H2,1-7H3,(H,33,40)
InChIKeyINBFQEUZRSWLSP-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.86
Rot. Bonds8

About N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25171629) has the molecular formula C28H33F3N8O and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID25171629
Molecular FormulaC28H33F3N8O
Molecular Weight554.62 g/mol
Exact Mass554.27
IUPAC NameN-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H33F3N8O/c1-17-8-9-20(12-25(17)39-16-24(34-35-39)22-15-32-38(7)19(22)3)27(40)33-21-13-23(28(29,30)31)18(2)26(14-21)37(6)11-10-36(4)5/h8-9,12-16H,10-11H2,1-7H3,(H,33,40)
InChIKeyINBFQEUZRSWLSP-UHFFFAOYSA-N
XLogP4.86
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-((4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)nicotinamide
CID 118009699
N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-[4-methyl-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 137654090
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,5-dimethyl-3-pyrazolecarboxamide
CID 24791863
4-cyano-N-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]benzamide
CID 168284767
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-ethyl-5-methyl-3-pyrazolecarboxamide
CID 24791756
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-ethyl-2-methyl-3-pyrazolecarboxamide
CID 24792090
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,5-dimethyl-3-pyrazolecarboxamide
CID 24817336
5-methyl-N-(2-pyrrol-1-ylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 44313228
3-[4-(1H-indazol-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71459003

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25171629) is N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is INBFQEUZRSWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O/c1-17-8-9-20(12-25(17)39-16-24(34-35-39)22-15-32-38(7)19(22)3)27(40)33-21-13-23(28(29,30)31)18(2)26(14-21)37(6)11-10-36(4)5/h8-9,12-16H,10-11H2,1-7H3,(H,33,40).
What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 554.62 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25171629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).