3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide

C28H31F3N8O2 — CID 25171014

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N8O2/c1-18-6-7-20(12-26(18)39-17-25(34-35-39)24-16-32-37(4)19(24)2)27(40)33-21-13-22(15-23(14-21)41-28(29,30)31)38-9-5-8-36(3)10-11-38/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40)
InChIKeyPDLFWIUXQCRBLG-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.58
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 25171014) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
PubChem CID25171014
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N8O2/c1-18-6-7-20(12-26(18)39-17-25(34-35-39)24-16-32-37(4)19(24)2)27(40)33-21-13-22(15-23(14-21)41-28(29,30)31)38-9-5-8-36(3)10-11-38/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40)
InChIKeyPDLFWIUXQCRBLG-UHFFFAOYSA-N
XLogP4.58
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide (CID 25171014) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is PDLFWIUXQCRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-18-6-7-20(12-26(18)39-17-25(34-35-39)24-16-32-37(4)19(24)2)27(40)33-21-13-22(15-23(14-21)41-28(29,30)31)38-9-5-8-36(3)10-11-38/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 25171014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).