1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid

C12H13F3N2O3S — CID 102553878

IUPAC1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)C1(C(=O)O)CC1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-2-6(8-17-7(5-21-8)12(13,14)15)16-9(18)11(3-4-11)10(19)20/h5-6H,2-4H2,1H3,(H,16,18)(H,19,20)
InChIKeyRQVPGUHDRFXFPU-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.59
Rot. Bonds5

About 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid

1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 102553878) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID102553878
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(NC(=O)C1(C(=O)O)CC1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H13F3N2O3S/c1-2-6(8-17-7(5-21-8)12(13,14)15)16-9(18)11(3-4-11)10(19)20/h5-6H,2-4H2,1H3,(H,16,18)(H,19,20)
InChIKeyRQVPGUHDRFXFPU-UHFFFAOYSA-N
XLogP2.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.59
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

3-amino-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
CID 119340890
3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid
CID 119139751
2-hydroxy-2-phenyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide
CID 111540942
N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119340899
4-hydroxy-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119813851
4-amino-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pentanamide;hydrochloride
CID 120563791
1,3-dimethyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]pyrazole-4-carboxamide
CID 95906693
5-methyl-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1H-pyrazole-3-carboxamide
CID 95906724
N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]morpholine-2-carboxamide
CID 119813876
2-methyl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]-1,3-thiazole-5-carboxamide
CID 71985953
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 100651064
2-thiomorpholin-3-yl-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide;hydrochloride
CID 119940258

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 102553878) is 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid is CCC(NC(=O)C1(C(=O)O)CC1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is RQVPGUHDRFXFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-2-6(8-17-7(5-21-8)12(13,14)15)16-9(18)11(3-4-11)10(19)20/h5-6H,2-4H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102553878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).