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

C28H31F3N8O — CID 25170769

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N8O/c1-18-6-7-20(12-26(18)39-17-25(34-35-39)24-16-32-37(4)19(24)2)27(40)33-22-13-21(28(29,30)31)14-23(15-22)38-9-5-8-36(3)10-11-38/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40)
InChIKeySKBDKUFTPPOVKL-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.70
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25170769) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 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-(trifluoromethyl)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-(trifluoromethyl)phenyl]benzamide
PubChem CID25170769
Molecular FormulaC28H31F3N8O
Molecular Weight552.61 g/mol
Exact Mass552.26
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H31F3N8O/c1-18-6-7-20(12-26(18)39-17-25(34-35-39)24-16-32-37(4)19(24)2)27(40)33-22-13-21(28(29,30)31)14-23(15-22)38-9-5-8-36(3)10-11-38/h6-7,12-17H,5,8-11H2,1-4H3,(H,33,40)
InChIKeySKBDKUFTPPOVKL-UHFFFAOYSA-N
XLogP4.70
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.70
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]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)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-(trifluoromethyl)phenyl]benzamide (CID 25170769) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCCN(C)CC3)cc(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]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SKBDKUFTPPOVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O/c1-18-6-7-20(12-26(18)39-17-25(34-35-39)24-16-32-37(4)19(24)2)27(40)33-22-13-21(28(29,30)31)14-23(15-22)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-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.61 g/mol, XLogP of 4.70, 5 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]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25170769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).