2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C17H16F3N3O3 — CID 167866056

IUPAC2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2nccn2CC(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)10-23-7-6-21-13(23)9-22-14(24)16(15(25)26)8-12(16)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,22,24)(H,25,26)
InChIKeyCAOPKRCEGZITQC-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.32
Rot. Bonds6

About 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid

2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 167866056) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID167866056
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2nccn2CC(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)10-23-7-6-21-13(23)9-22-14(24)16(15(25)26)8-12(16)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,22,24)(H,25,26)
InChIKeyCAOPKRCEGZITQC-UHFFFAOYSA-N
XLogP2.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 164637258
CID 164637258
CID 164639545
CID 164639545
CID 18625638
CID 18625638
CID 18625640
CID 18625640
CID 18625643
CID 18625643
CID 18625644
CID 18625644
CID 18625645
CID 18625645
CID 18625647
CID 18625647
CID 18625648
CID 18625648
CID 18625652
CID 18625652
CID 57060345
CID 57060345
CID 57164660
CID 57164660

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 167866056) is 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)NCc2nccn2CC(F)(F)F)CC1c1ccccc1.
What is the InChIKey of 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CAOPKRCEGZITQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)10-23-7-6-21-13(23)9-22-14(24)16(15(25)26)8-12(16)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,22,24)(H,25,26).
What are the key properties of 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167866056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).