2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide

C29H27ClF3N9O2 — CID 58047736

About 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58047736) has the molecular formula C29H27ClF3N9O2 and a molecular weight of 626.04 g/mol. Its IUPAC name is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 58047736
• Molecular Formula: C29H27ClF3N9O2
• Molecular Weight: 626.04 g/mol
• Exact Mass: 625.19
• IUPAC Name: 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CCN(C)CC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C29H27ClF3N9O2/c1-17-11-18(15-34)12-22(27(44)35-19-7-9-40(2)10-8-19)21(17)14-26(43)25-13-20(16-41-38-28(36-39-41)29(31,32)33)37-42(25)24-6-4-3-5-23(24)30/h3-6,11-13,19H,7-10,14,16H2,1-2H3,(H,35,44)
• InChIKey: IQJHDKTWGAIVRZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 134.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.04
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 58047736) is 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(C#N)cc(C(=O)NC2CCN(C)CC2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

What is the InChIKey of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is IQJHDKTWGAIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N9O2/c1-17-11-18(15-34)12-22(27(44)35-19-7-9-40(2)10-8-19)21(17)14-26(43)25-13-20(16-41-38-28(36-39-41)29(31,32)33)37-42(25)24-6-4-3-5-23(24)30/h3-6,11-13,19H,7-10,14,16H2,1-2H3,(H,35,44).

What are the key properties of 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?

2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 626.04 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58047736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).