N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide

C26H26F3N5O2S — CID 58366522

IUPACN-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cncs3)nn2)c1
InChIInChI=1S/C26H26F3N5O2S/c1-15(2)5-7-17-9-19(26(27,28)29)11-20(24(17)36-4)31-25(35)18-8-6-16(3)22(10-18)34-13-21(32-33-34)23-12-30-14-37-23/h6,8-15H,5,7H2,1-4H3,(H,31,35)
InChIKeyGPQSOHMHTJPXNU-UHFFFAOYSA-N
MW529.59 g/mol
LogP6.57
Rot. Bonds8

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

N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (PubChem CID 58366522) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
PubChem CID58366522
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC NameN-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cncs3)nn2)c1
InChIInChI=1S/C26H26F3N5O2S/c1-15(2)5-7-17-9-19(26(27,28)29)11-20(24(17)36-4)31-25(35)18-8-6-16(3)22(10-18)34-13-21(32-33-34)23-12-30-14-37-23/h6,8-15H,5,7H2,1-4H3,(H,31,35)
InChIKeyGPQSOHMHTJPXNU-UHFFFAOYSA-N
XLogP6.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 25169560
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylbenzamide
CID 25169764
N-[3-[(tert-butylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25169985
N-[3-[(3-fluoropyrrolidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 25170191
N-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172651
N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
CID 45255309
N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366333
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366368
methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366399
N-[3-(azetidin-1-ylmethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366404
N-[3-butyl-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366415
N-[3-(2-cyclopropylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366424

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (CID 58366522) is N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cncs3)nn2)c1.
What is the InChIKey of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The InChIKey is GPQSOHMHTJPXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-15(2)5-7-17-9-19(26(27,28)29)11-20(24(17)36-4)31-25(35)18-8-6-16(3)22(10-18)34-13-21(32-33-34)23-12-30-14-37-23/h6,8-15H,5,7H2,1-4H3,(H,31,35).
What are the key properties of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide has a molecular weight of 529.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).