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

C27H28ClF3N8O — CID 58366307

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H28ClF3N8O/c1-4-37-7-9-38(10-8-37)21-13-19(27(29,30)31)12-20(14-21)33-26(40)18-5-6-23(28)25(11-18)39-16-24(34-35-39)22-15-32-36(3)17(22)2/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)
InChIKeyXFCZBHPAOHLHFU-UHFFFAOYSA-N
MW573.02 g/mol
LogP5.04
Rot. Bonds6

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366307) has the molecular formula C27H28ClF3N8O and a molecular weight of 573.02 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366307
Molecular FormulaC27H28ClF3N8O
Molecular Weight573.02 g/mol
Exact Mass572.20
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H28ClF3N8O/c1-4-37-7-9-38(10-8-37)21-13-19(27(29,30)31)12-20(14-21)33-26(40)18-5-6-23(28)25(11-18)39-16-24(34-35-39)22-15-32-36(3)17(22)2/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)
InChIKeyXFCZBHPAOHLHFU-UHFFFAOYSA-N
XLogP5.04
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 55.04
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-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366307) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-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-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XFCZBHPAOHLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O/c1-4-37-7-9-38(10-8-37)21-13-19(27(29,30)31)12-20(14-21)33-26(40)18-5-6-23(28)25(11-18)39-16-24(34-35-39)22-15-32-36(3)17(22)2/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 573.02 g/mol, XLogP of 5.04, 6 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-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).