(3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C64H80F12N8O12 — CID 154696465

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696465) has the molecular formula C64H80F12N8O12 and a molecular weight of 1381.36 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 154696465
• Molecular Formula: C64H80F12N8O12
• Molecular Weight: 1381.36 g/mol
• Exact Mass: 1380.57
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2cccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C64H80F12N8O12/c1-33(2)22-43-57(89)93-38(10)54(86)80(12)46(25-36(7)8)60(92)96-48(28-41-16-15-17-42(26-41)32-84-52(64(74,75)76)30-50(78-84)62(68,69)70)56(88)82(14)44(23-34(3)4)58(90)94-37(9)53(85)79(11)45(24-35(5)6)59(91)95-47(55(87)81(43)13)27-39-18-20-40(21-19-39)31-83-51(63(71,72)73)29-49(77-83)61(65,66)67/h15-21,26,29-30,33-38,43-48H,22-25,27-28,31-32H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1
• InChIKey: HPPTUJNZKYPGNC-WOATZTHASA-N
• XLogP: 10.23
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.36
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696465) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=O)O[C@H](Cc2cccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is HPPTUJNZKYPGNC-WOATZTHASA-N. The full InChI is InChI=1S/C64H80F12N8O12/c1-33(2)22-43-57(89)93-38(10)54(86)80(12)46(25-36(7)8)60(92)96-48(28-41-16-15-17-42(26-41)32-84-52(64(74,75)76)30-50(78-84)62(68,69)70)56(88)82(14)44(23-34(3)4)58(90)94-37(9)53(85)79(11)45(24-35(5)6)59(91)95-47(55(87)81(43)13)27-39-18-20-40(21-19-39)31-83-51(63(71,72)73)29-49(77-83)61(65,66)67/h15-21,26,29-30,33-38,43-48H,22-25,27-28,31-32H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

(3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1381.36 g/mol, XLogP of 10.23, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154696465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).