1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine

C42H59ClF3N3O10 — CID 56656439

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
SMILESC[C@H]1[C@@H](OCC/N=C(\NCCO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)Nc2cc(C(F)(F)F)ccc2Cl)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H59ClF3N3O10/c1-22-7-10-29-24(3)33(52-35-40(29)27(22)13-15-38(5,54-35)56-58-40)50-19-17-47-37(49-32-21-26(42(44,45)46)9-12-31(32)43)48-18-20-51-34-25(4)30-11-8-23(2)28-14-16-39(6)55-36(53-34)41(28,30)59-57-39/h9,12,21-25,27-30,33-36H,7-8,10-11,13-20H2,1-6H3,(H2,47,48,49)/t22-,23-,24-,25-,27+,28+,29+,30+,33+,34+,35-,36-,38+,39+,40-,41-/m1/s1
InChIKeyMRZJZVRLLARXGX-KXRUAGDGSA-N
MW858.39 g/mol
LogP8.17
Rot. Bonds9

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine

1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine (PubChem CID 56656439) has the molecular formula C42H59ClF3N3O10 and a molecular weight of 858.39 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
PubChem CID56656439
Molecular FormulaC42H59ClF3N3O10
Molecular Weight858.39 g/mol
Exact Mass857.38
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
SMILESC[C@H]1[C@@H](OCC/N=C(\NCCO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)Nc2cc(C(F)(F)F)ccc2Cl)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C42H59ClF3N3O10/c1-22-7-10-29-24(3)33(52-35-40(29)27(22)13-15-38(5,54-35)56-58-40)50-19-17-47-37(49-32-21-26(42(44,45)46)9-12-31(32)43)48-18-20-51-34-25(4)30-11-8-23(2)28-14-16-39(6)55-36(53-34)41(28,30)59-57-39/h9,12,21-25,27-30,33-36H,7-8,10-11,13-20H2,1-6H3,(H2,47,48,49)/t22-,23-,24-,25-,27+,28+,29+,30+,33+,34+,35-,36-,38+,39+,40-,41-/m1/s1
InChIKeyMRZJZVRLLARXGX-KXRUAGDGSA-N
XLogP8.17
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.39
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine (CID 56656439) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine is C[C@H]1[C@@H](OCC/N=C(\NCCO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)Nc2cc(C(F)(F)F)ccc2Cl)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
The InChIKey is MRZJZVRLLARXGX-KXRUAGDGSA-N. The full InChI is InChI=1S/C42H59ClF3N3O10/c1-22-7-10-29-24(3)33(52-35-40(29)27(22)13-15-38(5,54-35)56-58-40)50-19-17-47-37(49-32-21-26(42(44,45)46)9-12-31(32)43)48-18-20-51-34-25(4)30-11-8-23(2)28-14-16-39(6)55-36(53-34)41(28,30)59-57-39/h9,12,21-25,27-30,33-36H,7-8,10-11,13-20H2,1-6H3,(H2,47,48,49)/t22-,23-,24-,25-,27+,28+,29+,30+,33+,34+,35-,36-,38+,39+,40-,41-/m1/s1.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine has a molecular weight of 858.39 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine is sourced from PubChem (CID 56656439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).