9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C34H29F3N4O2 — CID 18409344

IUPAC9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1ccc2c(c1)ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C34H29F3N4O2/c35-34(36,37)21-38-32(43)33(27-14-6-4-12-25(27)26-13-5-7-15-28(26)33)18-8-9-19-41-22-39-29-20-24(16-17-30(29)41)40-31(42)23-10-2-1-3-11-23/h1-7,10-17,20,22H,8-9,18-19,21H2,(H,38,43)(H,40,42)
InChIKeyKYEHUDKMUDAHEU-UHFFFAOYSA-N
MW582.63 g/mol
LogP7.10
Rot. Bonds9

About 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409344) has the molecular formula C34H29F3N4O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409344
Molecular FormulaC34H29F3N4O2
Molecular Weight582.63 g/mol
Exact Mass582.22
IUPAC Name9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1ccc2c(c1)ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C34H29F3N4O2/c35-34(36,37)21-38-32(43)33(27-14-6-4-12-25(27)26-13-5-7-15-28(26)33)18-8-9-19-41-22-39-29-20-24(16-17-30(29)41)40-31(42)23-10-2-1-3-11-23/h1-7,10-17,20,22H,8-9,18-19,21H2,(H,38,43)(H,40,42)
InChIKeyKYEHUDKMUDAHEU-UHFFFAOYSA-N
XLogP7.10
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 57.10
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 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409344) is 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(Nc1ccc2c(c1)ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1.
What is the InChIKey of 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is KYEHUDKMUDAHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O2/c35-34(36,37)21-38-32(43)33(27-14-6-4-12-25(27)26-13-5-7-15-28(26)33)18-8-9-19-41-22-39-29-20-24(16-17-30(29)41)40-31(42)23-10-2-1-3-11-23/h1-7,10-17,20,22H,8-9,18-19,21H2,(H,38,43)(H,40,42).
What are the key properties of 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 582.63 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).