6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine

C50H40Cl4F14N18O4 — CID 158420195

About 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine (PubChem CID 158420195) has the molecular formula C50H40Cl4F14N18O4 and a molecular weight of 1364.78 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine.

Molecular Properties

• Compound Name: 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine
• PubChem CID: 158420195
• Molecular Formula: C50H40Cl4F14N18O4
• Molecular Weight: 1364.78 g/mol
• Exact Mass: 1362.20
• IUPAC Name: 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine
• SMILES: CC(C)N.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.Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nnc(C(F)(F)C(F)(F)C(F)(F)F)n4)nn3-c3ncccc3Cl)nc12
• InChI: InChI=1S/C25H20Cl2F7N9O2.C22H11Cl2F7N8O2.C3H9N/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;1-9-5-10(23)6-12-15(9)33-17(41-18(12)40)14-7-11(35-39(14)16-13(24)3-2-4-32-16)8-38-36-19(34-37-38)20(25,26)21(27,28)22(29,30)31;1-3(2)4/h4-9,11H,10H2,1-3H3,(H,36,44)(H,37,45);2-7H,8H2,1H3;3H,4H2,1-2H3
• InChIKey: HAJYCCZMLSGXOH-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 275.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.78
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine?

The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine (CID 158420195) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine.

What is the SMILES notation for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine?

The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine is CC(C)N.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.Cc1cc(Cl)cc2c(=O)oc(-c3cc(Cn4nnc(C(F)(F)C(F)(F)C(F)(F)F)n4)nn3-c3ncccc3Cl)nc12.

What is the InChIKey of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine?

The InChIKey is HAJYCCZMLSGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F7N9O2.C22H11Cl2F7N8O2.C3H9N/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;1-9-5-10(23)6-12-15(9)33-17(41-18(12)40)14-7-11(35-39(14)16-13(24)3-2-4-32-16)8-38-36-19(34-37-38)20(25,26)21(27,28)22(29,30)31;1-3(2)4/h4-9,11H,10H2,1-3H3,(H,36,44)(H,37,45);2-7H,8H2,1H3;3H,4H2,1-2H3.

What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine?

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine has a molecular weight of 1364.78 g/mol, XLogP of 11.33, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;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;propan-2-amine is sourced from PubChem (CID 158420195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).