1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide

C26H25F3N8O2S — CID 132527587

About 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide

1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide (PubChem CID 132527587) has the molecular formula C26H25F3N8O2S and a molecular weight of 570.60 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide
• PubChem CID: 132527587
• Molecular Formula: C26H25F3N8O2S
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.18
• IUPAC Name: 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide
• SMILES: CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2NS(=O)(=O)C(F)(F)F)N(C)c2cccc1n2
• InChI: InChI=1S/C26H25F3N8O2S/c1-34-17-9-5-10-18(25(17)33-40(38,39)26(27,28)29)35(2)20-12-7-14-22(31-20)37(4)24-16-8-15-23(32-24)36(3)21-13-6-11-19(34)30-21/h5-16,33H,1-4H3
• InChIKey: BLZWKVNXNDIIHA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 97.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide (CID 132527587) is 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide is CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2NS(=O)(=O)C(F)(F)F)N(C)c2cccc1n2.

What is the InChIKey of 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide?

The InChIKey is BLZWKVNXNDIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O2S/c1-34-17-9-5-10-18(25(17)33-40(38,39)26(27,28)29)35(2)20-12-7-14-22(31-20)37(4)24-16-8-15-23(32-24)36(3)21-13-6-11-19(34)30-21/h5-16,33H,1-4H3.

What are the key properties of 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide?

1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide has a molecular weight of 570.60 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-(2,8,14,20-tetramethyl-2,8,14,20,25,26,27-heptazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-28-yl)methanesulfonamide is sourced from PubChem (CID 132527587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).