9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C36H31F3N4O3 — CID 18409244

IUPAC9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1cn(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C36H31F3N4O3/c37-36(38,39)23-40-34(45)35(29-17-7-4-14-26(29)27-15-5-8-18-30(27)35)20-10-11-21-43-22-32(41-24-43)42-33(44)28-16-6-9-19-31(28)46-25-12-2-1-3-13-25/h1-9,12-19,22,24H,10-11,20-21,23H2,(H,40,45)(H,42,44)
InChIKeyHJRPBYUBIAQMFX-UHFFFAOYSA-N
MW624.66 g/mol
LogP7.74
Rot. Bonds11

About 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409244) has the molecular formula C36H31F3N4O3 and a molecular weight of 624.66 g/mol. Its IUPAC name is 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409244
Molecular FormulaC36H31F3N4O3
Molecular Weight624.66 g/mol
Exact Mass624.23
IUPAC Name9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1cn(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C36H31F3N4O3/c37-36(38,39)23-40-34(45)35(29-17-7-4-14-26(29)27-15-5-8-18-30(27)35)20-10-11-21-43-22-32(41-24-43)42-33(44)28-16-6-9-19-31(28)46-25-12-2-1-3-13-25/h1-9,12-19,22,24H,10-11,20-21,23H2,(H,40,45)(H,42,44)
InChIKeyHJRPBYUBIAQMFX-UHFFFAOYSA-N
XLogP7.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409244) is 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(Nc1cn(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1Oc1ccccc1.
What is the InChIKey of 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is HJRPBYUBIAQMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O3/c37-36(38,39)23-40-34(45)35(29-17-7-4-14-26(29)27-15-5-8-18-30(27)35)20-10-11-21-43-22-32(41-24-43)42-33(44)28-16-6-9-19-31(28)46-25-12-2-1-3-13-25/h1-9,12-19,22,24H,10-11,20-21,23H2,(H,40,45)(H,42,44).
What are the key properties of 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 624.66 g/mol, XLogP of 7.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).