4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide

C26H28ClF3N6O2 — CID 118963952

IUPAC4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)CCO)cc(C(F)(F)F)c4)ccc3Cl)n2C)cnn1C
InChIInChI=1S/C26H28ClF3N6O2/c1-16-21(13-31-34(16)3)24-15-36(35(24)4)23-11-18(5-6-22(23)27)25(38)32-20-10-17(14-33(2)7-8-37)9-19(12-20)26(28,29)30/h5-6,9-13,15,37H,7-8,14H2,1-4H3,(H,32,38)
InChIKeyHCVMAPXYVLEQRQ-UHFFFAOYSA-N
MW549.00 g/mol
LogP4.87
Rot. Bonds8

About 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 118963952) has the molecular formula C26H28ClF3N6O2 and a molecular weight of 549.00 g/mol. Its IUPAC name is 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID118963952
Molecular FormulaC26H28ClF3N6O2
Molecular Weight549.00 g/mol
Exact Mass548.19
IUPAC Name4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)CCO)cc(C(F)(F)F)c4)ccc3Cl)n2C)cnn1C
InChIInChI=1S/C26H28ClF3N6O2/c1-16-21(13-31-34(16)3)24-15-36(35(24)4)23-11-18(5-6-22(23)27)25(38)32-20-10-17(14-33(2)7-8-37)9-19(12-20)26(28,29)30/h5-6,9-13,15,37H,7-8,14H2,1-4H3,(H,32,38)
InChIKeyHCVMAPXYVLEQRQ-UHFFFAOYSA-N
XLogP4.87
TPSA80.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
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-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58367067
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58366825
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561
N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
CID 162544616
N-[3-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366897
4-chloro-N-[3-(2-cyclopropylethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]benzamide
CID 58366756
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366898
3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(dimethylamino)amino]-4-methyl-N-[3-(2-pyridin-4-ylethylamino)-5-(trifluoromethyl)phenyl]benzamide
CID 162544636

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 118963952) is 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)CCO)cc(C(F)(F)F)c4)ccc3Cl)n2C)cnn1C.
What is the InChIKey of 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HCVMAPXYVLEQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O2/c1-16-21(13-31-34(16)3)24-15-36(35(24)4)23-11-18(5-6-22(23)27)25(38)32-20-10-17(14-33(2)7-8-37)9-19(12-20)26(28,29)30/h5-6,9-13,15,37H,7-8,14H2,1-4H3,(H,32,38).
What are the key properties of 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 549.00 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(1,5-dimethylpyrazol-4-yl)-2-methyldiazet-1-yl]-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118963952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).