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

C41H32F6N4O2 — CID 10771201

IUPACN-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide
SMILESO=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H32F6N4O2/c42-40(43,44)24-48-38(53)39(32-14-5-3-11-29(32)30-12-4-6-15-33(30)39)22-7-8-23-51-25-49-36-34(16-9-17-35(36)51)50-37(52)31-13-2-1-10-28(31)26-18-20-27(21-19-26)41(45,46)47/h1-6,9-21,25H,7-8,22-24H2,(H,48,53)(H,50,52)
InChIKeyWFOHFXRVZBRLFW-UHFFFAOYSA-N
MW726.72 g/mol
LogP9.79
Rot. Bonds10

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

N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide (PubChem CID 10771201) has the molecular formula C41H32F6N4O2 and a molecular weight of 726.72 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide
PubChem CID10771201
Molecular FormulaC41H32F6N4O2
Molecular Weight726.72 g/mol
Exact Mass726.24
IUPAC NameN-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide
SMILESO=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H32F6N4O2/c42-40(43,44)24-48-38(53)39(32-14-5-3-11-29(32)30-12-4-6-15-33(30)39)22-7-8-23-51-25-49-36-34(16-9-17-35(36)51)50-37(52)31-13-2-1-10-28(31)26-18-20-27(21-19-26)41(45,46)47/h1-6,9-21,25H,7-8,22-24H2,(H,48,53)(H,50,52)
InChIKeyWFOHFXRVZBRLFW-UHFFFAOYSA-N
XLogP9.79
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.72
LogP ≤ 59.79
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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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide (CID 10771201) is N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide is O=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide?
The InChIKey is WFOHFXRVZBRLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F6N4O2/c42-40(43,44)24-48-38(53)39(32-14-5-3-11-29(32)30-12-4-6-15-33(30)39)22-7-8-23-51-25-49-36-34(16-9-17-35(36)51)50-37(52)31-13-2-1-10-28(31)26-18-20-27(21-19-26)41(45,46)47/h1-6,9-21,25H,7-8,22-24H2,(H,48,53)(H,50,52).
What are the key properties of N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide?
N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide has a molecular weight of 726.72 g/mol, XLogP of 9.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 10771201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).