2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide

C25H25ClFN3O2 — CID 134369714

IUPAC2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide
SMILESO=C(Cc1ccc(F)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1
InChIInChI=1S/C25H25ClFN3O2/c26-20-11-16(6-8-21(20)27)12-25(31)28-14-18-13-17(7-9-23(18)32-19-3-1-4-19)22-15-30-10-2-5-24(30)29-22/h6-9,11,13,15,19H,1-5,10,12,14H2,(H,28,31)
InChIKeyIVEBZGNXJYXNMB-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.08
Rot. Bonds7

About 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide

2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide (PubChem CID 134369714) has the molecular formula C25H25ClFN3O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide
PubChem CID134369714
Molecular FormulaC25H25ClFN3O2
Molecular Weight453.95 g/mol
Exact Mass453.16
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide
SMILESO=C(Cc1ccc(F)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1
InChIInChI=1S/C25H25ClFN3O2/c26-20-11-16(6-8-21(20)27)12-25(31)28-14-18-13-17(7-9-23(18)32-19-3-1-4-19)22-15-30-10-2-5-24(30)29-22/h6-9,11,13,15,19H,1-5,10,12,14H2,(H,28,31)
InChIKeyIVEBZGNXJYXNMB-UHFFFAOYSA-N
XLogP5.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide (CID 134369714) is 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide is O=C(Cc1ccc(F)c(Cl)c1)NCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide?
The InChIKey is IVEBZGNXJYXNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2/c26-20-11-16(6-8-21(20)27)12-25(31)28-14-18-13-17(7-9-23(18)32-19-3-1-4-19)22-15-30-10-2-5-24(30)29-22/h6-9,11,13,15,19H,1-5,10,12,14H2,(H,28,31).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide?
2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide has a molecular weight of 453.95 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 134369714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).