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

C30H35F3N8O2S — CID 58366323

IUPACN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C(C)(C)C)s2)nn1
InChIInChI=1S/C30H35F3N8O2S/c1-18-8-9-19(26(42)35-21-13-20(30(31,32)33)14-22(15-21)40(7)11-10-39(5)6)12-24(18)41-17-23(37-38-41)25-16-34-28(44-25)36-27(43)29(2,3)4/h8-9,12-17H,10-11H2,1-7H3,(H,35,42)(H,34,36,43)
InChIKeyWRFCEBBXWSIYFL-UHFFFAOYSA-N
MW628.73 g/mol
LogP5.95
Rot. Bonds9

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

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide (PubChem CID 58366323) has the molecular formula C30H35F3N8O2S and a molecular weight of 628.73 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide
PubChem CID58366323
Molecular FormulaC30H35F3N8O2S
Molecular Weight628.73 g/mol
Exact Mass628.26
IUPAC NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C(C)(C)C)s2)nn1
InChIInChI=1S/C30H35F3N8O2S/c1-18-8-9-19(26(42)35-21-13-20(30(31,32)33)14-22(15-21)40(7)11-10-39(5)6)12-24(18)41-17-23(37-38-41)25-16-34-28(44-25)36-27(43)29(2,3)4/h8-9,12-17H,10-11H2,1-7H3,(H,35,42)(H,34,36,43)
InChIKeyWRFCEBBXWSIYFL-UHFFFAOYSA-N
XLogP5.95
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide (CID 58366323) is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)C(C)(C)C)s2)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide?
The InChIKey is WRFCEBBXWSIYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O2S/c1-18-8-9-19(26(42)35-21-13-20(30(31,32)33)14-22(15-21)40(7)11-10-39(5)6)12-24(18)41-17-23(37-38-41)25-16-34-28(44-25)36-27(43)29(2,3)4/h8-9,12-17H,10-11H2,1-7H3,(H,35,42)(H,34,36,43).
What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide?
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 628.73 g/mol, XLogP of 5.95, 9 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]-3-[4-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).