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

C66H88F6N10O16 — CID 154696080

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

2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate (PubChem CID 154696080) has the molecular formula C66H88F6N10O16 and a molecular weight of 1391.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate
• PubChem CID: 154696080
• Molecular Formula: C66H88F6N10O16
• Molecular Weight: 1391.47 g/mol
• Exact Mass: 1390.63
• IUPAC Name: 2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(NC(=O)OCC(F)(F)F)cn3)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(Cn3cc(NC(=O)OCC(F)(F)F)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C66H88F6N10O16/c1-37(2)23-49-59(87)95-41(9)55(83)77(11)52(26-40(7)8)62(90)98-54(28-44-17-21-46(22-18-44)32-82-34-48(30-74-82)76-64(92)94-36-66(70,71)72)58(86)80(14)50(24-38(3)4)60(88)96-42(10)56(84)78(12)51(25-39(5)6)61(89)97-53(57(85)79(49)13)27-43-15-19-45(20-16-43)31-81-33-47(29-73-81)75-63(91)93-35-65(67,68)69/h15-22,29-30,33-34,37-42,49-54H,23-28,31-32,35-36H2,1-14H3,(H,75,91)(H,76,92)/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
• InChIKey: ZJECLEFSNOCKRJ-RUBPFBLNSA-N
• XLogP: 8.38
• TPSA: 298.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.47
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate (CID 154696080) is 2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate.

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

The canonical SMILES for 2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(NC(=O)OCC(F)(F)F)cn3)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(Cn3cc(NC(=O)OCC(F)(F)F)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.

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

The InChIKey is ZJECLEFSNOCKRJ-RUBPFBLNSA-N. The full InChI is InChI=1S/C66H88F6N10O16/c1-37(2)23-49-59(87)95-41(9)55(83)77(11)52(26-40(7)8)62(90)98-54(28-44-17-21-46(22-18-44)32-82-34-48(30-74-82)76-64(92)94-36-66(70,71)72)58(86)80(14)50(24-38(3)4)60(88)96-42(10)56(84)78(12)51(25-39(5)6)61(89)97-53(57(85)79(49)13)27-43-15-19-45(20-16-43)31-81-33-47(29-73-81)75-63(91)93-35-65(67,68)69/h15-22,29-30,33-34,37-42,49-54H,23-28,31-32,35-36H2,1-14H3,(H,75,91)(H,76,92)/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1.

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

2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate has a molecular weight of 1391.47 g/mol, XLogP of 8.38, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-[[4-[[4-(2,2,2-trifluoroethoxycarbonylamino)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 154696080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).