2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide

C21H25ClF3N3O4 — CID 22041659

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCOC(F)(F)F)c2=O)ccc1Cl
InChIInChI=1S/C21H25ClF3N3O4/c22-17-8-7-15(28-10-9-27(20(28)31)11-12-32-21(23,24)25)13-16(17)19(30)26-18(29)14-5-3-1-2-4-6-14/h7-10,13-14,18,29H,1-6,11-12H2,(H,26,30)
InChIKeyQBPICRGLXMDRMU-UHFFFAOYSA-N
MW475.90 g/mol
LogP3.85
Rot. Bonds7

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide (PubChem CID 22041659) has the molecular formula C21H25ClF3N3O4 and a molecular weight of 475.90 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide
PubChem CID22041659
Molecular FormulaC21H25ClF3N3O4
Molecular Weight475.90 g/mol
Exact Mass475.15
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCOC(F)(F)F)c2=O)ccc1Cl
InChIInChI=1S/C21H25ClF3N3O4/c22-17-8-7-15(28-10-9-27(20(28)31)11-12-32-21(23,24)25)13-16(17)19(30)26-18(29)14-5-3-1-2-4-6-14/h7-10,13-14,18,29H,1-6,11-12H2,(H,26,30)
InChIKeyQBPICRGLXMDRMU-UHFFFAOYSA-N
XLogP3.85
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide (CID 22041659) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CCOC(F)(F)F)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
The InChIKey is QBPICRGLXMDRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O4/c22-17-8-7-15(28-10-9-27(20(28)31)11-12-32-21(23,24)25)13-16(17)19(30)26-18(29)14-5-3-1-2-4-6-14/h7-10,13-14,18,29H,1-6,11-12H2,(H,26,30).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide has a molecular weight of 475.90 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide is sourced from PubChem (CID 22041659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).