9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C44H38F6N4O2 — CID 10842879

IUPAC9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCc1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C44H38F6N4O2/c1-2-12-38-53-39-36(52-40(55)33-16-4-3-13-30(33)28-21-23-29(24-22-28)44(48,49)50)19-11-20-37(39)54(38)26-10-9-25-42(41(56)51-27-43(45,46)47)34-17-7-5-14-31(34)32-15-6-8-18-35(32)42/h3-8,11,13-24H,2,9-10,12,25-27H2,1H3,(H,51,56)(H,52,55)
InChIKeyXDAAXEXRKIXQMQ-UHFFFAOYSA-N
MW768.80 g/mol
LogP10.74
Rot. Bonds12

About 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 10842879) has the molecular formula C44H38F6N4O2 and a molecular weight of 768.80 g/mol. Its IUPAC name is 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID10842879
Molecular FormulaC44H38F6N4O2
Molecular Weight768.80 g/mol
Exact Mass768.29
IUPAC Name9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCc1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIInChI=1S/C44H38F6N4O2/c1-2-12-38-53-39-36(52-40(55)33-16-4-3-13-30(33)28-21-23-29(24-22-28)44(48,49)50)19-11-20-37(39)54(38)26-10-9-25-42(41(56)51-27-43(45,46)47)34-17-7-5-14-31(34)32-15-6-8-18-35(32)42/h3-8,11,13-24H,2,9-10,12,25-27H2,1H3,(H,51,56)(H,52,55)
InChIKeyXDAAXEXRKIXQMQ-UHFFFAOYSA-N
XLogP10.74
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.80
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 25190509
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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 10842879) is 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CCCc1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is XDAAXEXRKIXQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F6N4O2/c1-2-12-38-53-39-36(52-40(55)33-16-4-3-13-30(33)28-21-23-29(24-22-28)44(48,49)50)19-11-20-37(39)54(38)26-10-9-25-42(41(56)51-27-43(45,46)47)34-17-7-5-14-31(34)32-15-6-8-18-35(32)42/h3-8,11,13-24H,2,9-10,12,25-27H2,1H3,(H,51,56)(H,52,55).
What are the key properties of 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 768.80 g/mol, XLogP of 10.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-propyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 10842879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).