2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

C16H13F4N5O5 — CID 59321691

IUPAC2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3C(F)(F)F)no2)n1
InChIInChI=1S/C16H13F4N5O5/c17-9-2-3-10(16(18,19)20)11(6-9)28-4-1-5-29-13-7-12(30-23-13)15-21-24-25(22-15)8-14(26)27/h2-3,6-7H,1,4-5,8H2,(H,26,27)
InChIKeyWKFNPQUYMBXQFU-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.42
Rot. Bonds9

About 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 59321691) has the molecular formula C16H13F4N5O5 and a molecular weight of 431.30 g/mol. Its IUPAC name is 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID59321691
Molecular FormulaC16H13F4N5O5
Molecular Weight431.30 g/mol
Exact Mass431.09
IUPAC Name2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3C(F)(F)F)no2)n1
InChIInChI=1S/C16H13F4N5O5/c17-9-2-3-10(16(18,19)20)11(6-9)28-4-1-5-29-13-7-12(30-23-13)15-21-24-25(22-15)8-14(26)27/h2-3,6-7H,1,4-5,8H2,(H,26,27)
InChIKeyWKFNPQUYMBXQFU-UHFFFAOYSA-N
XLogP2.42
TPSA125.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 59321725
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid;2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
CID 159447810
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321674
2-[5-[3-[4-(5-fluoro-2-methylbenzoyl)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539741
2-[5-(3-piperazin-1-yl-1,2-oxazol-5-yl)tetrazol-2-yl]acetic acid
CID 68754005
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321703
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
2-[5-[3-[4-(5-bromo-2-methylphenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 158005296
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539886

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (CID 59321691) is 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3C(F)(F)F)no2)n1.
What is the InChIKey of 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is WKFNPQUYMBXQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O5/c17-9-2-3-10(16(18,19)20)11(6-9)28-4-1-5-29-13-7-12(30-23-13)15-21-24-25(22-15)8-14(26)27/h2-3,6-7H,1,4-5,8H2,(H,26,27).
What are the key properties of 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 431.30 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 59321691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).