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

C17H17F3N4O3 — CID 17433852

IUPAC1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)11-3-4-13(24-10-21-9-22-24)12(7-11)23-14(25)8-16(15(26)27)5-1-2-6-16/h3-4,7,9-10H,1-2,5-6,8H2,(H,23,25)(H,26,27)
InChIKeyNTAUATWBJUTGKC-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.26
Rot. Bonds5

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

1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid (PubChem CID 17433852) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid
PubChem CID17433852
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)11-3-4-13(24-10-21-9-22-24)12(7-11)23-14(25)8-16(15(26)27)5-1-2-6-16/h3-4,7,9-10H,1-2,5-6,8H2,(H,23,25)(H,26,27)
InChIKeyNTAUATWBJUTGKC-UHFFFAOYSA-N
XLogP3.26
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-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

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid (CID 17433852) is 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCC1)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]cyclopentane-1-carboxylic acid?
The InChIKey is NTAUATWBJUTGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c18-17(19,20)11-3-4-13(24-10-21-9-22-24)12(7-11)23-14(25)8-16(15(26)27)5-1-2-6-16/h3-4,7,9-10H,1-2,5-6,8H2,(H,23,25)(H,26,27).
What are the key properties of 1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid?
1-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 382.34 g/mol, XLogP of 3.26, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 17433852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).