1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid

C18H19F3N4O3 — CID 17469750

IUPAC1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)12-4-5-14(25-11-22-10-23-25)13(8-12)24-15(26)9-17(16(27)28)6-2-1-3-7-17/h4-5,8,10-11H,1-3,6-7,9H2,(H,24,26)(H,27,28)
InChIKeyFCNFYUCNIAPUOT-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.65
Rot. Bonds5

About 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 17469750) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid
PubChem CID17469750
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)12-4-5-14(25-11-22-10-23-25)13(8-12)24-15(26)9-17(16(27)28)6-2-1-3-7-17/h4-5,8,10-11H,1-3,6-7,9H2,(H,24,26)(H,27,28)
InChIKeyFCNFYUCNIAPUOT-UHFFFAOYSA-N
XLogP3.65
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 8097905
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 53233722
3-acetamido-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24688109
2-cyclopentyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25163223
1-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 71595329
2-methyl-2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 86577055
2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide
CID 86577056
2-oxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1H-quinoline-4-carboxamide
CID 17451589
2-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 51533925
2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 53233617
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 53233718
2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 53233720

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid (CID 17469750) is 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FCNFYUCNIAPUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)12-4-5-14(25-11-22-10-23-25)13(8-12)24-15(26)9-17(16(27)28)6-2-1-3-7-17/h4-5,8,10-11H,1-3,6-7,9H2,(H,24,26)(H,27,28).
What are the key properties of 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 17469750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).