tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate

C25H27F4N4O3+ — CID 123997241

IUPACtert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CC1
InChIInChI=1S/C25H27F4N4O3/c1-24(2,3)36-23(35)31(4)17-9-11-32(12-10-17)22(34)19-14-33-20(15-5-7-16(26)8-6-15)13-18(21(33)30-19)25(27,28)29/h5-8,13-14,17H,9-12H2,1-4H3/q+1
InChIKeyKEBCPHNOXUWDDW-UHFFFAOYSA-N
MW507.51 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 123997241) has the molecular formula C25H27F4N4O3+ and a molecular weight of 507.51 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID123997241
Molecular FormulaC25H27F4N4O3+
Molecular Weight507.51 g/mol
Exact Mass507.20
IUPAC Nametert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CC1
InChIInChI=1S/C25H27F4N4O3/c1-24(2,3)36-23(35)31(4)17-9-11-32(12-10-17)22(34)19-14-33-20(15-5-7-16(26)8-6-15)13-18(21(33)30-19)25(27,28)29/h5-8,13-14,17H,9-12H2,1-4H3/q+1
InChIKeyKEBCPHNOXUWDDW-UHFFFAOYSA-N
XLogP4.24
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate (CID 123997241) is tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is KEBCPHNOXUWDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N4O3/c1-24(2,3)36-23(35)31(4)17-9-11-32(12-10-17)22(34)19-14-33-20(15-5-7-16(26)8-6-15)13-18(21(33)30-19)25(27,28)29/h5-8,13-14,17H,9-12H2,1-4H3/q+1.
What are the key properties of tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 507.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).