3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H29F5N8O — CID 25171845

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(CCF)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H29F5N8O/c1-17-4-5-19(12-24(17)41-16-23(36-37-41)21-15-34-38(3)18(21)2)27(42)35-20-13-22(28(31,32)33)26(30)25(14-20)40-10-8-39(7-6-29)9-11-40/h4-5,12-16H,6-11H2,1-3H3,(H,35,42)
InChIKeyGPINAWRBEZRZJA-UHFFFAOYSA-N
MW588.59 g/mol
LogP4.79
Rot. Bonds7

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25171845) has the molecular formula C28H29F5N8O and a molecular weight of 588.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID25171845
Molecular FormulaC28H29F5N8O
Molecular Weight588.59 g/mol
Exact Mass588.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(CCF)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H29F5N8O/c1-17-4-5-19(12-24(17)41-16-23(36-37-41)21-15-34-38(3)18(21)2)27(42)35-20-13-22(28(31,32)33)26(30)25(14-20)40-10-8-39(7-6-29)9-11-40/h4-5,12-16H,6-11H2,1-3H3,(H,35,42)
InChIKeyGPINAWRBEZRZJA-UHFFFAOYSA-N
XLogP4.79
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25171845) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(CCF)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is GPINAWRBEZRZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N8O/c1-17-4-5-19(12-24(17)41-16-23(36-37-41)21-15-34-38(3)18(21)2)27(42)35-20-13-22(28(31,32)33)26(30)25(14-20)40-10-8-39(7-6-29)9-11-40/h4-5,12-16H,6-11H2,1-3H3,(H,35,42).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 588.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-[4-(2-fluoroethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25171845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).