(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[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 162573534

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(C(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(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
InChIInChI=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
InChIKeyPJJFJZLEAXIXGM-IYKMXQOFSA-N
MW1409.42 g/mol
LogP11.35
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[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)-6,18-bis[[4-[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 162573534) 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)-6,18-bis[[4-[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)-6,18-bis[[4-[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 CID162573534
Molecular FormulaC66H84F12N8O12
Molecular Weight1409.42 g/mol
Exact Mass1408.60
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(C(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(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
InChIInChI=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
InChIKeyPJJFJZLEAXIXGM-IYKMXQOFSA-N
XLogP11.35
TPSA222.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.42
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[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)-6,18-bis[[4-[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 162573534) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[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)-6,18-bis[[4-[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)-6,18-bis[[4-[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(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(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)-6,18-bis[[4-[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-IYKMXQOFSA-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)-6,18-bis[[4-[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)-6,18-bis[[4-[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)-6,18-bis[[4-[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 162573534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).