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

C31H21ClF6N8O2 — CID 58047717

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

N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (PubChem CID 58047717) has the molecular formula C31H21ClF6N8O2 and a molecular weight of 687.00 g/mol. Its IUPAC name is N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.

Molecular Properties

• Compound Name: N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
• PubChem CID: 58047717
• Molecular Formula: C31H21ClF6N8O2
• Molecular Weight: 687.00 g/mol
• Exact Mass: 686.14
• IUPAC Name: N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccccc2)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C31H21ClF6N8O2/c1-17-10-19(14-39)11-22(29(48)41-15-18-6-3-2-4-7-18)21(17)13-25(47)24-12-20(42-46(24)28-23(32)8-5-9-40-28)16-45-43-26(30(33,34)35)27(44-45)31(36,37)38/h2-12H,13,15-16H2,1H3,(H,41,48)
• InChIKey: JXUXEYNVFBHMCR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.00
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide (CID 58047717) is N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide.

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

The canonical SMILES for N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2ccccc2)c1CC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl.

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

The InChIKey is JXUXEYNVFBHMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF6N8O2/c1-17-10-19(14-39)11-22(29(48)41-15-18-6-3-2-4-7-18)21(17)13-25(47)24-12-20(42-46(24)28-23(32)8-5-9-40-28)16-45-43-26(30(33,34)35)27(44-45)31(36,37)38/h2-12H,13,15-16H2,1H3,(H,41,48).

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

N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide has a molecular weight of 687.00 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzamide is sourced from PubChem (CID 58047717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).