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

C28H30F4N8O — CID 58366375

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H30F4N8O/c1-5-38-8-10-39(11-9-38)25-14-20(13-22(26(25)29)28(30,31)32)34-27(41)19-7-6-17(2)24(12-19)40-16-23(35-36-40)21-15-33-37(4)18(21)3/h6-7,12-16H,5,8-11H2,1-4H3,(H,34,41)
InChIKeyJOJULDXHFODCKS-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.84
Rot. Bonds6

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366375) has the molecular formula C28H30F4N8O and a molecular weight of 570.60 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366375
Molecular FormulaC28H30F4N8O
Molecular Weight570.60 g/mol
Exact Mass570.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H30F4N8O/c1-5-38-8-10-39(11-9-38)25-14-20(13-22(26(25)29)28(30,31)32)34-27(41)19-7-6-17(2)24(12-19)40-16-23(35-36-40)21-15-33-37(4)18(21)3/h6-7,12-16H,5,8-11H2,1-4H3,(H,34,41)
InChIKeyJOJULDXHFODCKS-UHFFFAOYSA-N
XLogP4.84
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.84
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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366375) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2F)CC1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is JOJULDXHFODCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O/c1-5-38-8-10-39(11-9-38)25-14-20(13-22(26(25)29)28(30,31)32)34-27(41)19-7-6-17(2)24(12-19)40-16-23(35-36-40)21-15-33-37(4)18(21)3/h6-7,12-16H,5,8-11H2,1-4H3,(H,34,41).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 570.60 g/mol, XLogP of 4.84, 6 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-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).