3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C32H32ClF3N8O — CID 25171218

IUPAC3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2-c2ccccc2Cl)nn1
InChIInChI=1S/C32H32ClF3N8O/c1-20-10-11-21(31(45)38-23-15-22(32(34,35)36)16-24(17-23)42(4)13-12-41(2)3)14-29(20)44-19-28(39-40-44)26-18-37-43(5)30(26)25-8-6-7-9-27(25)33/h6-11,14-19H,12-13H2,1-5H3,(H,38,45)
InChIKeyGTYRUQNPLWQNTJ-UHFFFAOYSA-N
MW637.11 g/mol
LogP6.57
Rot. Bonds9

About 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25171218) has the molecular formula C32H32ClF3N8O and a molecular weight of 637.11 g/mol. Its IUPAC name is 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID25171218
Molecular FormulaC32H32ClF3N8O
Molecular Weight637.11 g/mol
Exact Mass636.23
IUPAC Name3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2-c2ccccc2Cl)nn1
InChIInChI=1S/C32H32ClF3N8O/c1-20-10-11-21(31(45)38-23-15-22(32(34,35)36)16-24(17-23)42(4)13-12-41(2)3)14-29(20)44-19-28(39-40-44)26-18-37-43(5)30(26)25-8-6-7-9-27(25)33/h6-11,14-19H,12-13H2,1-5H3,(H,38,45)
InChIKeyGTYRUQNPLWQNTJ-UHFFFAOYSA-N
XLogP6.57
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.11
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25171218) is 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2-c2ccccc2Cl)nn1.
What is the InChIKey of 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is GTYRUQNPLWQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N8O/c1-20-10-11-21(31(45)38-23-15-22(32(34,35)36)16-24(17-23)42(4)13-12-41(2)3)14-29(20)44-19-28(39-40-44)26-18-37-43(5)30(26)25-8-6-7-9-27(25)33/h6-11,14-19H,12-13H2,1-5H3,(H,38,45).
What are the key properties of 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 637.11 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2-chlorophenyl)-1-methylpyrazol-4-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25171218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).