[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol

C64H102F6N8O6 — CID 155162786

About [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol

[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 155162786) has the molecular formula C64H102F6N8O6 and a molecular weight of 1193.56 g/mol. Its IUPAC name is [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol
• PubChem CID: 155162786
• Molecular Formula: C64H102F6N8O6
• Molecular Weight: 1193.56 g/mol
• Exact Mass: 1192.78
• IUPAC Name: [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol
• SMILES: CC(C)C[C@H]1CO[C@H](C)CN(C)[C@@H](CC(C)C)CO[C@H](Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2)CN(C)[C@@H](CC(C)C)CO[C@H](C)CN(C)[C@@H](CC(C)C)CO[C@H](Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2)CN1C
• InChI: InChI=1S/C64H102F6N8O6/c1-43(2)23-55-39-81-47(9)29-73(11)58(26-46(7)8)42-84-60(28-50-17-21-52(22-18-50)32-78-34-54(38-80)62(72-78)64(68,69)70)36-76(14)56(24-44(3)4)40-82-48(10)30-74(12)57(25-45(5)6)41-83-59(35-75(55)13)27-49-15-19-51(20-16-49)31-77-33-53(37-79)61(71-77)63(65,66)67/h15-22,33-34,43-48,55-60,79-80H,23-32,35-42H2,1-14H3/t47-,48-,55+,56+,57+,58+,59-,60-/m1/s1
• InChIKey: NMBRRXXDSUBZBT-WEVJVRFDSA-N
• XLogP: 10.96
• TPSA: 125.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.56
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?

The IUPAC name of [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol (CID 155162786) is [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol.

What is the SMILES notation for [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?

The canonical SMILES for [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol is CC(C)C[C@H]1CO[C@H](C)CN(C)[C@@H](CC(C)C)CO[C@H](Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2)CN(C)[C@@H](CC(C)C)CO[C@H](C)CN(C)[C@@H](CC(C)C)CO[C@H](Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2)CN1C.

What is the InChIKey of [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?

The InChIKey is NMBRRXXDSUBZBT-WEVJVRFDSA-N. The full InChI is InChI=1S/C64H102F6N8O6/c1-43(2)23-55-39-81-47(9)29-73(11)58(26-46(7)8)42-84-60(28-50-17-21-52(22-18-50)32-78-34-54(38-80)62(72-78)64(68,69)70)36-76(14)56(24-44(3)4)40-82-48(10)30-74(12)57(25-45(5)6)41-83-59(35-75(55)13)27-49-15-19-51(20-16-49)31-77-33-53(37-79)61(71-77)63(65,66)67/h15-22,33-34,43-48,55-60,79-80H,23-32,35-42H2,1-14H3/t47-,48-,55+,56+,57+,58+,59-,60-/m1/s1.

What are the key properties of [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?

[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 1193.56 g/mol, XLogP of 10.96, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 155162786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).