3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid

C25H30F2N4O2 — CID 175108171

IUPAC3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid
SMILESCC(C)(C)C(NCCCNC(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C25H30F2N4O2/c1-25(2,3)22(28-12-7-13-29-24(32)33)23-30-21(19-14-18(26)10-11-20(19)27)16-31(23)15-17-8-5-4-6-9-17/h4-6,8-11,14,16,22,28-29H,7,12-13,15H2,1-3H3,(H,32,33)
InChIKeyGZNCACGORJLFFZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.21
Rot. Bonds9

About 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid (PubChem CID 175108171) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid
PubChem CID175108171
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid
SMILESCC(C)(C)C(NCCCNC(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C25H30F2N4O2/c1-25(2,3)22(28-12-7-13-29-24(32)33)23-30-21(19-14-18(26)10-11-20(19)27)16-31(23)15-17-8-5-4-6-9-17/h4-6,8-11,14,16,22,28-29H,7,12-13,15H2,1-3H3,(H,32,33)
InChIKeyGZNCACGORJLFFZ-UHFFFAOYSA-N
XLogP5.21
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid?
The IUPAC name of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid (CID 175108171) is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid is CC(C)(C)C(NCCCNC(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1.
What is the InChIKey of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid?
The InChIKey is GZNCACGORJLFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-25(2,3)22(28-12-7-13-29-24(32)33)23-30-21(19-14-18(26)10-11-20(19)27)16-31(23)15-17-8-5-4-6-9-17/h4-6,8-11,14,16,22,28-29H,7,12-13,15H2,1-3H3,(H,32,33).
What are the key properties of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid?
3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid has a molecular weight of 456.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid is sourced from PubChem (CID 175108171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).