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

C27H31F3N8O2 — CID 58366747

IUPACN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H31F3N8O2/c1-17-7-8-19(11-25(17)38-16-24(33-34-38)23-15-31-37(6)18(23)2)26(39)32-20-12-21(36(5)10-9-35(3)4)14-22(13-20)40-27(28,29)30/h7-8,11-16H,9-10H2,1-6H3,(H,32,39)
InChIKeyGFCKIMLAJJWSFI-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.43
Rot. Bonds9

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

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366747) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366747
Molecular FormulaC27H31F3N8O2
Molecular Weight556.59 g/mol
Exact Mass556.25
IUPAC NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H31F3N8O2/c1-17-7-8-19(11-25(17)38-16-24(33-34-38)23-15-31-37(6)18(23)2)26(39)32-20-12-21(36(5)10-9-35(3)4)14-22(13-20)40-27(28,29)30/h7-8,11-16H,9-10H2,1-6H3,(H,32,39)
InChIKeyGFCKIMLAJJWSFI-UHFFFAOYSA-N
XLogP4.43
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide 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-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366747) is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)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]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is GFCKIMLAJJWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-17-7-8-19(11-25(17)38-16-24(33-34-38)23-15-31-37(6)18(23)2)26(39)32-20-12-21(36(5)10-9-35(3)4)14-22(13-20)40-27(28,29)30/h7-8,11-16H,9-10H2,1-6H3,(H,32,39).
What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 556.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).