N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid

C27H33F3N4O2 — CID 171923660

IUPACN-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid
SMILESCCc1nc2n(c1C(=O)O)CCN2c1c(C)cc(C)cc1C.FC(F)(F)CCNCc1ccccc1
InChIInChI=1S/C17H21N3O2.C10H12F3N/c1-5-13-15(16(21)22)20-7-6-19(17(20)18-13)14-11(3)8-10(2)9-12(14)4;11-10(12,13)6-7-14-8-9-4-2-1-3-5-9/h8-9H,5-7H2,1-4H3,(H,21,22);1-5,14H,6-8H2
InChIKeyWCKHURCODYGFNB-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.95
Rot. Bonds7

About N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid

N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid (PubChem CID 171923660) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid.

Molecular Properties

Compound NameN-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid
PubChem CID171923660
Molecular FormulaC27H33F3N4O2
Molecular Weight502.58 g/mol
Exact Mass502.26
IUPAC NameN-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid
SMILESCCc1nc2n(c1C(=O)O)CCN2c1c(C)cc(C)cc1C.FC(F)(F)CCNCc1ccccc1
InChIInChI=1S/C17H21N3O2.C10H12F3N/c1-5-13-15(16(21)22)20-7-6-19(17(20)18-13)14-11(3)8-10(2)9-12(14)4;11-10(12,13)6-7-14-8-9-4-2-1-3-5-9/h8-9H,5-7H2,1-4H3,(H,21,22);1-5,14H,6-8H2
InChIKeyWCKHURCODYGFNB-UHFFFAOYSA-N
XLogP5.95
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.95
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 N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid?
The IUPAC name of N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid (CID 171923660) is N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid.
What is the SMILES notation for N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid?
The canonical SMILES for N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid is CCc1nc2n(c1C(=O)O)CCN2c1c(C)cc(C)cc1C.FC(F)(F)CCNCc1ccccc1.
What is the InChIKey of N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid?
The InChIKey is WCKHURCODYGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C10H12F3N/c1-5-13-15(16(21)22)20-7-6-19(17(20)18-13)14-11(3)8-10(2)9-12(14)4;11-10(12,13)6-7-14-8-9-4-2-1-3-5-9/h8-9H,5-7H2,1-4H3,(H,21,22);1-5,14H,6-8H2.
What are the key properties of N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid?
N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid has a molecular weight of 502.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,3,3-trifluoropropan-1-amine;6-ethyl-1-(2,4,6-trimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylic acid is sourced from PubChem (CID 171923660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).