2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide

C58H68Cl2F2N6O4 — CID 90842073

IUPAC2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide
SMILESCC(Oc1ccc(Cl)cc1)c1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(C)Oc2cccc(Cl)c2)nc2ccc(F)cc21
InChIInChI=1S/C58H68Cl2F2N6O4/c1-37(71-47-30-26-41(59)27-31-47)53-65-49-32-28-43(61)35-51(49)67(53)57(39-16-7-3-8-17-39,55(69)63-45-21-11-5-12-22-45)58(40-18-9-4-10-19-40,56(70)64-46-23-13-6-14-24-46)68-52-36-44(62)29-33-50(52)66-54(68)38(2)72-48-25-15-20-42(60)34-48/h15,20,25-40,45-46H,3-14,16-19,21-24H2,1-2H3,(H,63,69)(H,64,70)
InChIKeyKIJNRYVVJANVNJ-UHFFFAOYSA-N
MW1022.12 g/mol
LogP14.40
Rot. Bonds15

About 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide

2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide (PubChem CID 90842073) has the molecular formula C58H68Cl2F2N6O4 and a molecular weight of 1022.12 g/mol. Its IUPAC name is 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide.

Molecular Properties

Compound Name2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide
PubChem CID90842073
Molecular FormulaC58H68Cl2F2N6O4
Molecular Weight1022.12 g/mol
Exact Mass1020.46
IUPAC Name2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide
SMILESCC(Oc1ccc(Cl)cc1)c1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(C)Oc2cccc(Cl)c2)nc2ccc(F)cc21
InChIInChI=1S/C58H68Cl2F2N6O4/c1-37(71-47-30-26-41(59)27-31-47)53-65-49-32-28-43(61)35-51(49)67(53)57(39-16-7-3-8-17-39,55(69)63-45-21-11-5-12-22-45)58(40-18-9-4-10-19-40,56(70)64-46-23-13-6-14-24-46)68-52-36-44(62)29-33-50(52)66-54(68)38(2)72-48-25-15-20-42(60)34-48/h15,20,25-40,45-46H,3-14,16-19,21-24H2,1-2H3,(H,63,69)(H,64,70)
InChIKeyKIJNRYVVJANVNJ-UHFFFAOYSA-N
XLogP14.40
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.12
LogP ≤ 514.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide?
The IUPAC name of 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide (CID 90842073) is 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide.
What is the SMILES notation for 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide?
The canonical SMILES for 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide is CC(Oc1ccc(Cl)cc1)c1nc2ccc(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(C)Oc2cccc(Cl)c2)nc2ccc(F)cc21.
What is the InChIKey of 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide?
The InChIKey is KIJNRYVVJANVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68Cl2F2N6O4/c1-37(71-47-30-26-41(59)27-31-47)53-65-49-32-28-43(61)35-51(49)67(53)57(39-16-7-3-8-17-39,55(69)63-45-21-11-5-12-22-45)58(40-18-9-4-10-19-40,56(70)64-46-23-13-6-14-24-46)68-52-36-44(62)29-33-50(52)66-54(68)38(2)72-48-25-15-20-42(60)34-48/h15,20,25-40,45-46H,3-14,16-19,21-24H2,1-2H3,(H,63,69)(H,64,70).
What are the key properties of 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide?
2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide has a molecular weight of 1022.12 g/mol, XLogP of 14.40, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide is sourced from PubChem (CID 90842073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).