2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide

C57H67ClF2N6O4 — CID 90795122

IUPAC2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide
SMILESCOC(c1ccccc1)c1nc2cc(F)ccc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(O)c2ccc(Cl)cc2)nc2cc(F)ccc21
InChIInChI=1S/C57H67ClF2N6O4/c1-70-51(38-17-7-2-8-18-38)53-64-47-36-43(60)32-34-49(47)66(53)57(40-21-11-4-12-22-40,55(69)62-45-25-15-6-16-26-45)56(39-19-9-3-10-20-39,54(68)61-44-23-13-5-14-24-44)65-48-33-31-42(59)35-46(48)63-52(65)50(67)37-27-29-41(58)30-28-37/h2,7-8,17-18,27-36,39-40,44-45,50-51,67H,3-6,9-16,19-26H2,1H3,(H,61,68)(H,62,69)
InChIKeyMANMUUQPBSCLMT-UHFFFAOYSA-N
MW973.65 g/mol
LogP12.28
Rot. Bonds14

About 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide

2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide (PubChem CID 90795122) has the molecular formula C57H67ClF2N6O4 and a molecular weight of 973.65 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide
PubChem CID90795122
Molecular FormulaC57H67ClF2N6O4
Molecular Weight973.65 g/mol
Exact Mass972.49
IUPAC Name2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide
SMILESCOC(c1ccccc1)c1nc2cc(F)ccc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(O)c2ccc(Cl)cc2)nc2cc(F)ccc21
InChIInChI=1S/C57H67ClF2N6O4/c1-70-51(38-17-7-2-8-18-38)53-64-47-36-43(60)32-34-49(47)66(53)57(40-21-11-4-12-22-40,55(69)62-45-25-15-6-16-26-45)56(39-19-9-3-10-20-39,54(68)61-44-23-13-5-14-24-44)65-48-33-31-42(59)35-46(48)63-52(65)50(67)37-27-29-41(58)30-28-37/h2,7-8,17-18,27-36,39-40,44-45,50-51,67H,3-6,9-16,19-26H2,1H3,(H,61,68)(H,62,69)
InChIKeyMANMUUQPBSCLMT-UHFFFAOYSA-N
XLogP12.28
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.65
LogP ≤ 512.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide?
The IUPAC name of 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide (CID 90795122) is 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide?
The canonical SMILES for 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide is COC(c1ccccc1)c1nc2cc(F)ccc2n1C(C(=O)NC1CCCCC1)(C1CCCCC1)C(C(=O)NC1CCCCC1)(C1CCCCC1)n1c(C(O)c2ccc(Cl)cc2)nc2cc(F)ccc21.
What is the InChIKey of 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide?
The InChIKey is MANMUUQPBSCLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67ClF2N6O4/c1-70-51(38-17-7-2-8-18-38)53-64-47-36-43(60)32-34-49(47)66(53)57(40-21-11-4-12-22-40,55(69)62-45-25-15-6-16-26-45)56(39-19-9-3-10-20-39,54(68)61-44-23-13-5-14-24-44)65-48-33-31-42(59)35-46(48)63-52(65)50(67)37-27-29-41(58)30-28-37/h2,7-8,17-18,27-36,39-40,44-45,50-51,67H,3-6,9-16,19-26H2,1H3,(H,61,68)(H,62,69).
What are the key properties of 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide?
2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide has a molecular weight of 973.65 g/mol, XLogP of 12.28, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide is sourced from PubChem (CID 90795122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).