4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide

C55H60F2N6O3 — CID 67770380

IUPAC4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(CCCc2ccc(F)cc2)c2cnc(-c3ncc(C(O)(CCCc4ccc(F)cc4)c4ccc(C(=O)NC(C)(C)C)cc4)n3Cc3ccccc3)[nH]2)cc1
InChIInChI=1S/C55H60F2N6O3/c1-53(2,3)61-51(64)41-23-21-40(22-24-41)46(16-10-14-37-17-29-44(56)30-18-37)47-34-58-49(60-47)50-59-35-48(63(50)36-39-12-8-7-9-13-39)55(66,33-11-15-38-19-31-45(57)32-20-38)43-27-25-42(26-28-43)52(65)62-54(4,5)6/h7-9,12-13,17-32,34-35,46,66H,10-11,14-16,33,36H2,1-6H3,(H,58,60)(H,61,64)(H,62,65)
InChIKeyWUPSRFCPOQFKGK-UHFFFAOYSA-N
MW891.12 g/mol
LogP11.07
Rot. Bonds17

About 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide

4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide (PubChem CID 67770380) has the molecular formula C55H60F2N6O3 and a molecular weight of 891.12 g/mol. Its IUPAC name is 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide
PubChem CID67770380
Molecular FormulaC55H60F2N6O3
Molecular Weight891.12 g/mol
Exact Mass890.47
IUPAC Name4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(CCCc2ccc(F)cc2)c2cnc(-c3ncc(C(O)(CCCc4ccc(F)cc4)c4ccc(C(=O)NC(C)(C)C)cc4)n3Cc3ccccc3)[nH]2)cc1
InChIInChI=1S/C55H60F2N6O3/c1-53(2,3)61-51(64)41-23-21-40(22-24-41)46(16-10-14-37-17-29-44(56)30-18-37)47-34-58-49(60-47)50-59-35-48(63(50)36-39-12-8-7-9-13-39)55(66,33-11-15-38-19-31-45(57)32-20-38)43-27-25-42(26-28-43)52(65)62-54(4,5)6/h7-9,12-13,17-32,34-35,46,66H,10-11,14-16,33,36H2,1-6H3,(H,58,60)(H,61,64)(H,62,65)
InChIKeyWUPSRFCPOQFKGK-UHFFFAOYSA-N
XLogP11.07
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.12
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide?
The IUPAC name of 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide (CID 67770380) is 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide.
What is the SMILES notation for 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide?
The canonical SMILES for 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccc(C(CCCc2ccc(F)cc2)c2cnc(-c3ncc(C(O)(CCCc4ccc(F)cc4)c4ccc(C(=O)NC(C)(C)C)cc4)n3Cc3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide?
The InChIKey is WUPSRFCPOQFKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60F2N6O3/c1-53(2,3)61-51(64)41-23-21-40(22-24-41)46(16-10-14-37-17-29-44(56)30-18-37)47-34-58-49(60-47)50-59-35-48(63(50)36-39-12-8-7-9-13-39)55(66,33-11-15-38-19-31-45(57)32-20-38)43-27-25-42(26-28-43)52(65)62-54(4,5)6/h7-9,12-13,17-32,34-35,46,66H,10-11,14-16,33,36H2,1-6H3,(H,58,60)(H,61,64)(H,62,65).
What are the key properties of 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide?
4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide has a molecular weight of 891.12 g/mol, XLogP of 11.07, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[1-benzyl-5-[1-[4-(tert-butylcarbamoyl)phenyl]-4-(4-fluorophenyl)-1-hydroxybutyl]imidazol-2-yl]-1H-imidazol-5-yl]-4-(4-fluorophenyl)butyl]-N-tert-butylbenzamide is sourced from PubChem (CID 67770380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).