2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide

C26H21Cl2F6N7O2 — CID 58507206

About 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide

2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide (PubChem CID 58507206) has the molecular formula C26H21Cl2F6N7O2 and a molecular weight of 648.40 g/mol. Its IUPAC name is 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide
• PubChem CID: 58507206
• Molecular Formula: C26H21Cl2F6N7O2
• Molecular Weight: 648.40 g/mol
• Exact Mass: 647.10
• IUPAC Name: 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)C)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H21Cl2F6N7O2/c1-12(2)36-24(43)17-8-14(27)7-13(3)16(17)10-20(42)19-9-15(37-41(19)23-18(28)5-4-6-35-23)11-40-38-21(25(29,30)31)22(39-40)26(32,33)34/h4-9,12H,10-11H2,1-3H3,(H,36,43)
• InChIKey: HSWVJOKHDUJXNI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.40
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide (CID 58507206) is 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide is Cc1cc(Cl)cc(C(=O)NC(C)C)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide?

The InChIKey is HSWVJOKHDUJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F6N7O2/c1-12(2)36-24(43)17-8-14(27)7-13(3)16(17)10-20(42)19-9-15(37-41(19)23-18(28)5-4-6-35-23)11-40-38-21(25(29,30)31)22(39-40)26(32,33)34/h4-9,12H,10-11H2,1-3H3,(H,36,43).

What are the key properties of 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide?

2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 648.40 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-chloro-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 58507206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).