3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid

C20H18ClF3N6O4 — CID 91574152

IUPAC3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2cc(N3CCC(C(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)no2)n1
InChIInChI=1S/C20H18ClF3N6O4/c21-14-2-1-12(20(22,23)24)9-13(14)18(33)11-3-6-29(7-4-11)16-10-15(34-27-16)19-25-28-30(26-19)8-5-17(31)32/h1-2,9-11H,3-8H2,(H,31,32)
InChIKeyWZTQFVSSPJRHDQ-UHFFFAOYSA-N
MW498.85 g/mol
LogP3.57
Rot. Bonds7

About 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid

3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid (PubChem CID 91574152) has the molecular formula C20H18ClF3N6O4 and a molecular weight of 498.85 g/mol. Its IUPAC name is 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid
PubChem CID91574152
Molecular FormulaC20H18ClF3N6O4
Molecular Weight498.85 g/mol
Exact Mass498.10
IUPAC Name3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2cc(N3CCC(C(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)no2)n1
InChIInChI=1S/C20H18ClF3N6O4/c21-14-2-1-12(20(22,23)24)9-13(14)18(33)11-3-6-29(7-4-11)16-10-15(34-27-16)19-25-28-30(26-19)8-5-17(31)32/h1-2,9-11H,3-8H2,(H,31,32)
InChIKeyWZTQFVSSPJRHDQ-UHFFFAOYSA-N
XLogP3.57
TPSA127.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic 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 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid (CID 91574152) is 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid is O=C(O)CCn1nnc(-c2cc(N3CCC(C(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)no2)n1.
What is the InChIKey of 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid?
The InChIKey is WZTQFVSSPJRHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O4/c21-14-2-1-12(20(22,23)24)9-13(14)18(33)11-3-6-29(7-4-11)16-10-15(34-27-16)19-25-28-30(26-19)8-5-17(31)32/h1-2,9-11H,3-8H2,(H,31,32).
What are the key properties of 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid?
3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid has a molecular weight of 498.85 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[4-[2-chloro-5-(trifluoromethyl)benzoyl]piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 91574152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).