N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C30H34ClF3N8O — CID 58366380

About N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366380) has the molecular formula C30H34ClF3N8O and a molecular weight of 615.10 g/mol. Its IUPAC name is N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366380
• Molecular Formula: C30H34ClF3N8O
• Molecular Weight: 615.10 g/mol
• Exact Mass: 614.25
• IUPAC Name: N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCC(N(C)C)CC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C30H34ClF3N8O/c1-18-6-7-20(13-27(18)42-17-26(37-38-42)24-15-35-40(5)19(24)2)29(43)36-22-12-21(28(31)25(14-22)30(32,33)34)16-41-10-8-23(9-11-41)39(3)4/h6-7,12-15,17,23H,8-11,16H2,1-5H3,(H,36,43)
• InChIKey: OAHZKZFGGWGWPE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.10
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366380) is N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCC(N(C)C)CC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is OAHZKZFGGWGWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N8O/c1-18-6-7-20(13-27(18)42-17-26(37-38-42)24-15-35-40(5)19(24)2)29(43)36-22-12-21(28(31)25(14-22)30(32,33)34)16-41-10-8-23(9-11-41)39(3)4/h6-7,12-15,17,23H,8-11,16H2,1-5H3,(H,36,43).

What are the key properties of N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 615.10 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).