(3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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

C66H84F12N8O12 — CID 154696316

About (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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 154696316) has the molecular formula C66H84F12N8O12 and a molecular weight of 1409.42 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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: 154696316
• Molecular Formula: C66H84F12N8O12
• Molecular Weight: 1409.42 g/mol
• Exact Mass: 1408.60
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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](Cc2ccc([C@H](C)n3nc(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)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc([C@@H](C)n3nc(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/C66H84F12N8O12/c1-33(2)25-45-59(91)95-39(11)55(87)81(13)48(28-36(7)8)62(94)98-50(30-42-19-23-44(24-20-42)38(10)86-54(66(76,77)78)32-52(80-86)64(70,71)72)58(90)84(16)46(26-34(3)4)60(92)96-40(12)56(88)82(14)47(27-35(5)6)61(93)97-49(57(89)83(45)15)29-41-17-21-43(22-18-41)37(9)85-53(65(73,74)75)31-51(79-85)63(67,68)69/h17-24,31-40,45-50H,25-30H2,1-16H3/t37-,38+,39-,40-,45+,46+,47+,48+,49-,50-/m1/s1
• InChIKey: PJJFJZLEAXIXGM-QGEZHVBCSA-N
• XLogP: 11.35
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.42
LogP ≤ 5	11.35
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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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 154696316) is (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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](Cc2ccc([C@H](C)n3nc(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)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc([C@@H](C)n3nc(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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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 PJJFJZLEAXIXGM-QGEZHVBCSA-N. The full InChI is InChI=1S/C66H84F12N8O12/c1-33(2)25-45-59(91)95-39(11)55(87)81(13)48(28-36(7)8)62(94)98-50(30-42-19-23-44(24-20-42)38(10)86-54(66(76,77)78)32-52(80-86)64(70,71)72)58(90)84(16)46(26-34(3)4)60(92)96-40(12)56(88)82(14)47(27-35(5)6)61(93)97-49(57(89)83(45)15)29-41-17-21-43(22-18-41)37(9)85-53(65(73,74)75)31-51(79-85)63(67,68)69/h17-24,31-40,45-50H,25-30H2,1-16H3/t37-,38+,39-,40-,45+,46+,47+,48+,49-,50-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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 1409.42 g/mol, XLogP of 11.35, 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)-18-[[4-[(1S)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]methyl]-6-[[4-[(1R)-1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]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 154696316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).