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

C16H17F3N4O3 — CID 118535069

IUPAC2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid
SMILESCCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)O
InChIInChI=1S/C16H17F3N4O3/c1-2-12(14-20-7-8-23(14)9-13(24)25)22-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-8,12H,2,9H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyJEEIEWDSHNSLCF-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.26
Rot. Bonds6

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

2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid (PubChem CID 118535069) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid
PubChem CID118535069
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid
SMILESCCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)O
InChIInChI=1S/C16H17F3N4O3/c1-2-12(14-20-7-8-23(14)9-13(24)25)22-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-8,12H,2,9H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeyJEEIEWDSHNSLCF-UHFFFAOYSA-N
XLogP3.26
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid (CID 118535069) is 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid is CCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1nccn1CC(=O)O.
What is the InChIKey of 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid?
The InChIKey is JEEIEWDSHNSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-2-12(14-20-7-8-23(14)9-13(24)25)22-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-8,12H,2,9H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid?
2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid has a molecular weight of 370.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 118535069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).