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

C29H32F3N7O — CID 58366376

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O/c1-18-8-9-21(13-27(18)39-17-26(35-36-39)24-15-33-37(4)20(24)3)28(40)34-23-12-22(16-38-10-6-5-7-11-38)19(2)25(14-23)29(30,31)32/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H,34,40)
InChIKeySIWOZOHJVLLOLA-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.85
Rot. Bonds6

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366376) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366376
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O/c1-18-8-9-21(13-27(18)39-17-26(35-36-39)24-15-33-37(4)20(24)3)28(40)34-23-12-22(16-38-10-6-5-7-11-38)19(2)25(14-23)29(30,31)32/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H,34,40)
InChIKeySIWOZOHJVLLOLA-UHFFFAOYSA-N
XLogP5.85
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366376) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)c(C)c(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-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SIWOZOHJVLLOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-18-8-9-21(13-27(18)39-17-26(35-36-39)24-15-33-37(4)20(24)3)28(40)34-23-12-22(16-38-10-6-5-7-11-38)19(2)25(14-23)29(30,31)32/h8-9,12-15,17H,5-7,10-11,16H2,1-4H3,(H,34,40).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 551.62 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).