N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C29H33F3N6O3 — CID 58366766

IUPACN-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC(C)(C)C)cc(OC(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H33F3N6O3/c1-17-8-9-20(13-25(17)38-16-24(35-36-38)22-15-33-37(6)18(22)2)27(39)34-23-14-21(41-29(30,31)32)12-19(26(23)40-7)10-11-28(3,4)5/h8-9,12-16H,10-11H2,1-7H3,(H,34,39)
InChIKeyMLAFFKLAPXVHFB-UHFFFAOYSA-N
MW570.62 g/mol
LogP6.42
Rot. Bonds8

About N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366766) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID58366766
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC NameN-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCOc1c(CCC(C)(C)C)cc(OC(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H33F3N6O3/c1-17-8-9-20(13-25(17)38-16-24(35-36-38)22-15-33-37(6)18(22)2)27(39)34-23-14-21(41-29(30,31)32)12-19(26(23)40-7)10-11-28(3,4)5/h8-9,12-16H,10-11H2,1-7H3,(H,34,39)
InChIKeyMLAFFKLAPXVHFB-UHFFFAOYSA-N
XLogP6.42
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate
CID 117074570
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
CID 21097187
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide
CID 25169563
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
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 25171014
N-[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 25172262
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
4-[1-[6-fluoro-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]triazol-4-yl]-2-methoxy-N-(1-methylpyrazol-4-yl)benzamide
CID 58063552
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366306
N-[3-(4,4-dimethylpentyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366309
N-[3-(2-cyclopentylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366333

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366766) is N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(CCC(C)(C)C)cc(OC(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is MLAFFKLAPXVHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-17-8-9-20(13-25(17)38-16-24(35-36-38)22-15-33-37(6)18(22)2)27(39)34-23-14-21(41-29(30,31)32)12-19(26(23)40-7)10-11-28(3,4)5/h8-9,12-16H,10-11H2,1-7H3,(H,34,39).
What are the key properties of N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 570.62 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethylbutyl)-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).