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

C31H35F3N8O2 — CID 58366310

IUPACN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H35F3N8O2/c1-21-5-6-22(30(43)36-25-15-24(31(32,33)34)16-26(17-25)40(4)8-7-39(2)3)14-29(21)42-20-28(37-38-42)23-13-27(19-35-18-23)41-9-11-44-12-10-41/h5-6,13-20H,7-12H2,1-4H3,(H,36,43)
InChIKeyRRXLBXWTRRSFLI-UHFFFAOYSA-N
MW608.67 g/mol
LogP4.74
Rot. Bonds9

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

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide (PubChem CID 58366310) has the molecular formula C31H35F3N8O2 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
PubChem CID58366310
Molecular FormulaC31H35F3N8O2
Molecular Weight608.67 g/mol
Exact Mass608.28
IUPAC NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H35F3N8O2/c1-21-5-6-22(30(43)36-25-15-24(31(32,33)34)16-26(17-25)40(4)8-7-39(2)3)14-29(21)42-20-28(37-38-42)23-13-27(19-35-18-23)41-9-11-44-12-10-41/h5-6,13-20H,7-12H2,1-4H3,(H,36,43)
InChIKeyRRXLBXWTRRSFLI-UHFFFAOYSA-N
XLogP4.74
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)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-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide (CID 58366310) is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
The InChIKey is RRXLBXWTRRSFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O2/c1-21-5-6-22(30(43)36-25-15-24(31(32,33)34)16-26(17-25)40(4)8-7-39(2)3)14-29(21)42-20-28(37-38-42)23-13-27(19-35-18-23)41-9-11-44-12-10-41/h5-6,13-20H,7-12H2,1-4H3,(H,36,43).
What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide?
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide has a molecular weight of 608.67 g/mol, XLogP of 4.74, 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-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).