2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide

C58H65Cl3F4N6O4 — CID 90903009

IUPAC2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide
SMILESCC(Oc1ccccc1Cl)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(C)Oc2ccc(Cl)cc2Cl)nc2cc(F)c(F)cc21
InChIInChI=1S/C58H65Cl3F4N6O4/c1-34(74-51-26-16-15-25-41(51)60)53-68-47-30-43(62)45(64)32-49(47)70(53)57(36-17-7-3-8-18-36,55(72)66-39-21-11-5-12-22-39)58(37-19-9-4-10-20-37,56(73)67-40-23-13-6-14-24-40)71-50-33-46(65)44(63)31-48(50)69-54(71)35(2)75-52-28-27-38(59)29-42(52)61/h15-16,25-37,39-40H,3-14,17-24H2,1-2H3,(H,66,72)(H,67,73)
InChIKeyRLULWOYNETXANT-UHFFFAOYSA-N
MW1092.55 g/mol
LogP15.33
Rot. Bonds15

About 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide

2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide (PubChem CID 90903009) has the molecular formula C58H65Cl3F4N6O4 and a molecular weight of 1092.55 g/mol. Its IUPAC name is 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide.

Molecular Properties

Compound Name2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide
PubChem CID90903009
Molecular FormulaC58H65Cl3F4N6O4
Molecular Weight1092.55 g/mol
Exact Mass1090.41
IUPAC Name2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide
SMILESCC(Oc1ccccc1Cl)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(C)Oc2ccc(Cl)cc2Cl)nc2cc(F)c(F)cc21
InChIInChI=1S/C58H65Cl3F4N6O4/c1-34(74-51-26-16-15-25-41(51)60)53-68-47-30-43(62)45(64)32-49(47)70(53)57(36-17-7-3-8-18-36,55(72)66-39-21-11-5-12-22-39)58(37-19-9-4-10-20-37,56(73)67-40-23-13-6-14-24-40)71-50-33-46(65)44(63)31-48(50)69-54(71)35(2)75-52-28-27-38(59)29-42(52)61/h15-16,25-37,39-40H,3-14,17-24H2,1-2H3,(H,66,72)(H,67,73)
InChIKeyRLULWOYNETXANT-UHFFFAOYSA-N
XLogP15.33
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.55
LogP ≤ 515.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide?
The IUPAC name of 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide (CID 90903009) is 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide.
What is the SMILES notation for 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide?
The canonical SMILES for 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide is CC(Oc1ccccc1Cl)c1nc2cc(F)c(F)cc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(C)Oc2ccc(Cl)cc2Cl)nc2cc(F)c(F)cc21.
What is the InChIKey of 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide?
The InChIKey is RLULWOYNETXANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65Cl3F4N6O4/c1-34(74-51-26-16-15-25-41(51)60)53-68-47-30-43(62)45(64)32-49(47)70(53)57(36-17-7-3-8-18-36,55(72)66-39-21-11-5-12-22-39)58(37-19-9-4-10-20-37,56(73)67-40-23-13-6-14-24-40)71-50-33-46(65)44(63)31-48(50)69-54(71)35(2)75-52-28-27-38(59)29-42(52)61/h15-16,25-37,39-40H,3-14,17-24H2,1-2H3,(H,66,72)(H,67,73).
What are the key properties of 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide?
2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide has a molecular weight of 1092.55 g/mol, XLogP of 15.33, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide is sourced from PubChem (CID 90903009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).