3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide

C28H37N7O — CID 71034860

IUPAC3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(C)(C)C)c2)cc1N1C=C(c2cnn(C)c2C)NN1
InChIInChI=1S/C28H37N7O/c1-18-9-10-23(14-26(18)35-17-25(31-32-35)24-15-29-34(8)19(24)2)30-27(36)21-11-20(16-33(6)7)12-22(13-21)28(3,4)5/h9-15,17,31-32H,16H2,1-8H3,(H,30,36)
InChIKeyRQGLRBXSYNJDAS-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.48
Rot. Bonds6

About 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide

3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide (PubChem CID 71034860) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide
PubChem CID71034860
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(C)(C)C)c2)cc1N1C=C(c2cnn(C)c2C)NN1
InChIInChI=1S/C28H37N7O/c1-18-9-10-23(14-26(18)35-17-25(31-32-35)24-15-29-34(8)19(24)2)30-27(36)21-11-20(16-33(6)7)12-22(13-21)28(3,4)5/h9-15,17,31-32H,16H2,1-8H3,(H,30,36)
InChIKeyRQGLRBXSYNJDAS-UHFFFAOYSA-N
XLogP4.48
TPSA77.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-(2-acetamido-1,3-thiazol-5-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
CID 162544599
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600479
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71035093
N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 71035100
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034869
3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]benzamide
CID 25169565
N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
CID 162544565
N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide
CID 143962333
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 147669805
N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 154471068
3-[2-(dimethylamino)ethylamino]-4-methyl-N-[4-methyl-3-(5-pyrimidin-5-yl-1,2-dihydrotriazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 162600485
4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 146847182

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide (CID 71034860) is 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2cc(CN(C)C)cc(C(C)(C)C)c2)cc1N1C=C(c2cnn(C)c2C)NN1.
What is the InChIKey of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide?
The InChIKey is RQGLRBXSYNJDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O/c1-18-9-10-23(14-26(18)35-17-25(31-32-35)24-15-29-34(8)19(24)2)30-27(36)21-11-20(16-33(6)7)12-22(13-21)28(3,4)5/h9-15,17,31-32H,16H2,1-8H3,(H,30,36).
What are the key properties of 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide?
3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide has a molecular weight of 487.65 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide is sourced from PubChem (CID 71034860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).