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

C26H29F3N8OS — CID 58366456

IUPACN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H29F3N8OS/c1-16-6-7-17(10-22(16)37-15-21(33-34-37)23-14-31-25(30-2)39-23)24(38)32-19-11-18(26(27,28)29)12-20(13-19)36(5)9-8-35(3)4/h6-7,10-15H,8-9H2,1-5H3,(H,30,31)(H,32,38)
InChIKeyDNLQFBPHTAJOIC-UHFFFAOYSA-N
MW558.63 g/mol
LogP5.01
Rot. Bonds9

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

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366456) has the molecular formula C26H29F3N8OS and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-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-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
PubChem CID58366456
Molecular FormulaC26H29F3N8OS
Molecular Weight558.63 g/mol
Exact Mass558.21
IUPAC NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H29F3N8OS/c1-16-6-7-17(10-22(16)37-15-21(33-34-37)23-14-31-25(30-2)39-23)24(38)32-19-11-18(26(27,28)29)12-20(13-19)36(5)9-8-35(3)4/h6-7,10-15H,8-9H2,1-5H3,(H,30,31)(H,32,38)
InChIKeyDNLQFBPHTAJOIC-UHFFFAOYSA-N
XLogP5.01
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.01
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]-4-methyl-3-[4-[2-(methylamino)-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-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366456) is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-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-(methylamino)-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-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The InChIKey is DNLQFBPHTAJOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8OS/c1-16-6-7-17(10-22(16)37-15-21(33-34-37)23-14-31-25(30-2)39-23)24(38)32-19-11-18(26(27,28)29)12-20(13-19)36(5)9-8-35(3)4/h6-7,10-15H,8-9H2,1-5H3,(H,30,31)(H,32,38).
What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 558.63 g/mol, XLogP of 5.01, 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]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).