methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

C26H20ClF3N4O5 — CID 122632693

IUPACmethyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5OC(F)(F)F)c[n+]([O-])c43)[nH]2)cc1
InChIInChI=1S/C26H20ClF3N4O5/c1-38-24(35)32-18-5-2-14(3-6-18)20-12-31-23(33-20)25(36)9-8-15-10-16(13-34(37)22(15)25)19-11-17(27)4-7-21(19)39-26(28,29)30/h2-7,10-13,36H,8-9H2,1H3,(H,31,33)(H,32,35)
InChIKeyRKNHVBYQOZPIIS-UHFFFAOYSA-N
MW560.92 g/mol
LogP5.29
Rot. Bonds5

About methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 122632693) has the molecular formula C26H20ClF3N4O5 and a molecular weight of 560.92 g/mol. Its IUPAC name is methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID122632693
Molecular FormulaC26H20ClF3N4O5
Molecular Weight560.92 g/mol
Exact Mass560.11
IUPAC Namemethyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5OC(F)(F)F)c[n+]([O-])c43)[nH]2)cc1
InChIInChI=1S/C26H20ClF3N4O5/c1-38-24(35)32-18-5-2-14(3-6-18)20-12-31-23(33-20)25(36)9-8-15-10-16(13-34(37)22(15)25)19-11-17(27)4-7-21(19)39-26(28,29)30/h2-7,10-13,36H,8-9H2,1H3,(H,31,33)(H,32,35)
InChIKeyRKNHVBYQOZPIIS-UHFFFAOYSA-N
XLogP5.29
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 122632693) is methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5OC(F)(F)F)c[n+]([O-])c43)[nH]2)cc1.
What is the InChIKey of methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is RKNHVBYQOZPIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O5/c1-38-24(35)32-18-5-2-14(3-6-18)20-12-31-23(33-20)25(36)9-8-15-10-16(13-34(37)22(15)25)19-11-17(27)4-7-21(19)39-26(28,29)30/h2-7,10-13,36H,8-9H2,1H3,(H,31,33)(H,32,35).
What are the key properties of methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate?
methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 560.92 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 122632693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).