3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid

C21H23F2N5O2 — CID 23855697

IUPAC3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23F2N5O2/c1-2-3-12-28-21(25-26-27-28)20(15-6-10-17(23)11-7-15)24-18(13-19(29)30)14-4-8-16(22)9-5-14/h4-11,18,20,24H,2-3,12-13H2,1H3,(H,29,30)
InChIKeyNPKYWISFHUEVFD-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.65
Rot. Bonds10

About 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23855697) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23855697
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23F2N5O2/c1-2-3-12-28-21(25-26-27-28)20(15-6-10-17(23)11-7-15)24-18(13-19(29)30)14-4-8-16(22)9-5-14/h4-11,18,20,24H,2-3,12-13H2,1H3,(H,29,30)
InChIKeyNPKYWISFHUEVFD-UHFFFAOYSA-N
XLogP3.65
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23855697) is 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is NPKYWISFHUEVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-2-3-12-28-21(25-26-27-28)20(15-6-10-17(23)11-7-15)24-18(13-19(29)30)14-4-8-16(22)9-5-14/h4-11,18,20,24H,2-3,12-13H2,1H3,(H,29,30).
What are the key properties of 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 415.44 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23855697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).