2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

C17H16FN7O4 — CID 58539879

IUPAC2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)no2)n1
InChIInChI=1S/C17H16FN7O4/c18-12-3-1-2-11(8-12)17(28)24-6-4-23(5-7-24)14-9-13(29-21-14)16-19-22-25(20-16)10-15(26)27/h1-3,8-9H,4-7,10H2,(H,26,27)
InChIKeyUWCPLJYAODHPRD-UHFFFAOYSA-N
MW401.36 g/mol
LogP0.51
Rot. Bonds5

About 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 58539879) has the molecular formula C17H16FN7O4 and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID58539879
Molecular FormulaC17H16FN7O4
Molecular Weight401.36 g/mol
Exact Mass401.12
IUPAC Name2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)no2)n1
InChIInChI=1S/C17H16FN7O4/c18-12-3-1-2-11(8-12)17(28)24-6-4-23(5-7-24)14-9-13(29-21-14)16-19-22-25(20-16)10-15(26)27/h1-3,8-9H,4-7,10H2,(H,26,27)
InChIKeyUWCPLJYAODHPRD-UHFFFAOYSA-N
XLogP0.51
TPSA130.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (CID 58539879) is 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)no2)n1.
What is the InChIKey of 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is UWCPLJYAODHPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O4/c18-12-3-1-2-11(8-12)17(28)24-6-4-23(5-7-24)14-9-13(29-21-14)16-19-22-25(20-16)10-15(26)27/h1-3,8-9H,4-7,10H2,(H,26,27).
What are the key properties of 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 401.36 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58539879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).