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

C29H33F3N8O2S — CID 58366317

IUPACN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C(C)C)s2)nn1
InChIInChI=1S/C29H33F3N8O2S/c1-17(2)26(41)35-28-33-15-25(43-28)23-16-40(37-36-23)24-11-19(8-7-18(24)3)27(42)34-21-12-20(29(30,31)32)13-22(14-21)39(6)10-9-38(4)5/h7-8,11-17H,9-10H2,1-6H3,(H,34,42)(H,33,35,41)
InChIKeyBRCVIABVHHEXMY-UHFFFAOYSA-N
MW614.70 g/mol
LogP5.56
Rot. Bonds10

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

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366317) has the molecular formula C29H33F3N8O2S and a molecular weight of 614.70 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
PubChem CID58366317
Molecular FormulaC29H33F3N8O2S
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C(C)C)s2)nn1
InChIInChI=1S/C29H33F3N8O2S/c1-17(2)26(41)35-28-33-15-25(43-28)23-16-40(37-36-23)24-11-19(8-7-18(24)3)27(42)34-21-12-20(29(30,31)32)13-22(14-21)39(6)10-9-38(4)5/h7-8,11-17H,9-10H2,1-6H3,(H,34,42)(H,33,35,41)
InChIKeyBRCVIABVHHEXMY-UHFFFAOYSA-N
XLogP5.56
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366317) is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C(C)C)s2)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The InChIKey is BRCVIABVHHEXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2S/c1-17(2)26(41)35-28-33-15-25(43-28)23-16-40(37-36-23)24-11-19(8-7-18(24)3)27(42)34-21-12-20(29(30,31)32)13-22(14-21)39(6)10-9-38(4)5/h7-8,11-17H,9-10H2,1-6H3,(H,34,42)(H,33,35,41).
What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 614.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).