3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid

C17H19F3N4O3 — CID 118535053

IUPAC3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid
SMILESCCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CCC(=O)O
InChIInChI=1S/C17H19F3N4O3/c1-2-13(15-21-8-10-24(15)9-7-14(25)26)23-16(27)22-12-5-3-11(4-6-12)17(18,19)20/h3-6,8,10,13H,2,7,9H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyFMCZZWBAUIHDNR-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.65
Rot. Bonds7

About 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid

3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid (PubChem CID 118535053) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid
PubChem CID118535053
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid
SMILESCCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CCC(=O)O
InChIInChI=1S/C17H19F3N4O3/c1-2-13(15-21-8-10-24(15)9-7-14(25)26)23-16(27)22-12-5-3-11(4-6-12)17(18,19)20/h3-6,8,10,13H,2,7,9H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyFMCZZWBAUIHDNR-UHFFFAOYSA-N
XLogP3.65
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid (CID 118535053) is 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid is CCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CCC(=O)O.
What is the InChIKey of 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid?
The InChIKey is FMCZZWBAUIHDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-2-13(15-21-8-10-24(15)9-7-14(25)26)23-16(27)22-12-5-3-11(4-6-12)17(18,19)20/h3-6,8,10,13H,2,7,9H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid?
3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid has a molecular weight of 384.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 118535053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).