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

C23H21F3N6OS — CID 58366421

IUPACN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C23H21F3N6OS/c1-14-4-5-16(8-20(14)32-12-19(29-30-32)21-10-27-13-34-21)22(33)28-18-7-15(11-31(2)3)6-17(9-18)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,28,33)
InChIKeyJXYLOAXDEXAATP-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.03
Rot. Bonds6

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

N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (PubChem CID 58366421) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
PubChem CID58366421
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC NameN-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C23H21F3N6OS/c1-14-4-5-16(8-20(14)32-12-19(29-30-32)21-10-27-13-34-21)22(33)28-18-7-15(11-31(2)3)6-17(9-18)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,28,33)
InChIKeyJXYLOAXDEXAATP-UHFFFAOYSA-N
XLogP5.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (CID 58366421) is N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The InChIKey is JXYLOAXDEXAATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c1-14-4-5-16(8-20(14)32-12-19(29-30-32)21-10-27-13-34-21)22(33)28-18-7-15(11-31(2)3)6-17(9-18)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,28,33).
What are the key properties of N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide has a molecular weight of 486.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).