4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

C21H16FN5O2 — CID 71218907

IUPAC4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3cncc(Cc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C21H16FN5O2/c22-19-7-3-14(4-8-19)9-16-10-18(12-23-11-16)20-24-26-27(25-20)13-15-1-5-17(6-2-15)21(28)29/h1-8,10-12H,9,13H2,(H,28,29)
InChIKeyLBDPCTWMSCGNGJ-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.21
Rot. Bonds6

About 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 71218907) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID71218907
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3cncc(Cc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C21H16FN5O2/c22-19-7-3-14(4-8-19)9-16-10-18(12-23-11-16)20-24-26-27(25-20)13-15-1-5-17(6-2-15)21(28)29/h1-8,10-12H,9,13H2,(H,28,29)
InChIKeyLBDPCTWMSCGNGJ-UHFFFAOYSA-N
XLogP3.21
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 71218907) is 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nnc(-c3cncc(Cc4ccc(F)cc4)c3)n2)cc1.
What is the InChIKey of 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is LBDPCTWMSCGNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c22-19-7-3-14(4-8-19)9-16-10-18(12-23-11-16)20-24-26-27(25-20)13-15-1-5-17(6-2-15)21(28)29/h1-8,10-12H,9,13H2,(H,28,29).
What are the key properties of 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 389.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[(4-fluorophenyl)methyl]-3-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 71218907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).