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

C28H32ClF3N8O2 — CID 58366496

IUPAC4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
SMILESCOc1c(CN(C)CCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C28H32ClF3N8O2/c1-17-21(14-33-39(17)5)24-16-40(36-35-24)25-12-18(7-8-22(25)29)27(41)34-23-13-20(28(30,31)32)11-19(26(23)42-6)15-38(4)10-9-37(2)3/h7-8,11-14,16H,9-10,15H2,1-6H3,(H,34,41)
InChIKeyKHDINGJPXHQMAA-UHFFFAOYSA-N
MW605.07 g/mol
LogP4.90
Rot. Bonds10

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

4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide (PubChem CID 58366496) has the molecular formula C28H32ClF3N8O2 and a molecular weight of 605.07 g/mol. Its IUPAC name is 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
PubChem CID58366496
Molecular FormulaC28H32ClF3N8O2
Molecular Weight605.07 g/mol
Exact Mass604.23
IUPAC Name4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
SMILESCOc1c(CN(C)CCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C28H32ClF3N8O2/c1-17-21(14-33-39(17)5)24-16-40(36-35-24)25-12-18(7-8-22(25)29)27(41)34-23-13-20(28(30,31)32)11-19(26(23)42-6)15-38(4)10-9-37(2)3/h7-8,11-14,16H,9-10,15H2,1-6H3,(H,34,41)
InChIKeyKHDINGJPXHQMAA-UHFFFAOYSA-N
XLogP4.90
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.07
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169765
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169766
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 25169767
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 25169768
4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]benzamide
CID 25169983
4-chloro-N-[2-methoxy-3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]benzamide
CID 25169984
N-[3-[(tert-butylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25169985
N-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172262
N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172651
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 45255701
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 45255896
N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366309

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide (CID 58366496) is 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide is COc1c(CN(C)CCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
The InChIKey is KHDINGJPXHQMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N8O2/c1-17-21(14-33-39(17)5)24-16-40(36-35-24)25-12-18(7-8-22(25)29)27(41)34-23-13-20(28(30,31)32)11-19(26(23)42-6)15-38(4)10-9-37(2)3/h7-8,11-14,16H,9-10,15H2,1-6H3,(H,34,41).
What are the key properties of 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide?
4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide has a molecular weight of 605.07 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).