2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid

C50H42Cl4F14N18O5 — CID 158654958

About 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid

2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid (PubChem CID 158654958) has the molecular formula C50H42Cl4F14N18O5 and a molecular weight of 1382.79 g/mol. Its IUPAC name is 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
• PubChem CID: 158654958
• Molecular Formula: C50H42Cl4F14N18O5
• Molecular Weight: 1382.79 g/mol
• Exact Mass: 1380.21
• IUPAC Name: 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)C)c1N.Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.O=C(O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H20Cl2F7N9O2.C14H7ClF7N7O2.C11H15ClN2O/c1-11(2)36-20(44)15-8-13(26)7-12(3)18(15)37-21(45)17-9-14(39-43(17)19-16(27)5-4-6-35-19)10-42-40-22(38-41-42)23(28,29)24(30,31)25(32,33)34;15-7-2-1-3-23-9(7)29-8(10(30)31)4-6(25-29)5-28-26-11(24-27-28)12(16,17)13(18,19)14(20,21)22;1-6(2)14-11(15)9-5-8(12)4-7(3)10(9)13/h4-9,11H,10H2,1-3H3,(H,36,44)(H,37,45);1-4H,5H2,(H,30,31);4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: ICAAEFKVMCUPKA-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 299.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.79
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid (CID 158654958) is 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid is Cc1cc(Cl)cc(C(=O)NC(C)C)c1N.Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.O=C(O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

The InChIKey is ICAAEFKVMCUPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F7N9O2.C14H7ClF7N7O2.C11H15ClN2O/c1-11(2)36-20(44)15-8-13(26)7-12(3)18(15)37-21(45)17-9-14(39-43(17)19-16(27)5-4-6-35-19)10-42-40-22(38-41-42)23(28,29)24(30,31)25(32,33)34;15-7-2-1-3-23-9(7)29-8(10(30)31)4-6(25-29)5-28-26-11(24-27-28)12(16,17)13(18,19)14(20,21)22;1-6(2)14-11(15)9-5-8(12)4-7(3)10(9)13/h4-9,11H,10H2,1-3H3,(H,36,44)(H,37,45);1-4H,5H2,(H,30,31);4-6H,13H2,1-3H3,(H,14,15).

What are the key properties of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 1382.79 g/mol, XLogP of 10.91, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 158654958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).