4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H25ClF4N8O — CID 58366319

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C26H25ClF4N8O/c1-15-18(13-32-37(15)3)21-14-39(35-34-21)22-10-16(4-5-20(22)27)25(40)33-17-11-19(26(29,30)31)24(28)23(12-17)38-8-6-36(2)7-9-38/h4-5,10-14H,6-9H2,1-3H3,(H,33,40)
InChIKeyZREYOKASVIBPRX-UHFFFAOYSA-N
MW576.99 g/mol
LogP4.79
Rot. Bonds5

About 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366319) has the molecular formula C26H25ClF4N8O and a molecular weight of 576.99 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366319
Molecular FormulaC26H25ClF4N8O
Molecular Weight576.99 g/mol
Exact Mass576.18
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C26H25ClF4N8O/c1-15-18(13-32-37(15)3)21-14-39(35-34-21)22-10-16(4-5-20(22)27)25(40)33-17-11-19(26(29,30)31)24(28)23(12-17)38-8-6-36(2)7-9-38/h4-5,10-14H,6-9H2,1-3H3,(H,33,40)
InChIKeyZREYOKASVIBPRX-UHFFFAOYSA-N
XLogP4.79
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.99
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366319) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZREYOKASVIBPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N8O/c1-15-18(13-32-37(15)3)21-14-39(35-34-21)22-10-16(4-5-20(22)27)25(40)33-17-11-19(26(29,30)31)24(28)23(12-17)38-8-6-36(2)7-9-38/h4-5,10-14H,6-9H2,1-3H3,(H,33,40).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 576.99 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).