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

C21H23ClFN5O2 — CID 23910806

IUPAC3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClFN5O2/c1-2-3-12-28-21(25-26-27-28)20(15-4-8-16(22)9-5-15)24-18(13-19(29)30)14-6-10-17(23)11-7-14/h4-11,18,20,24H,2-3,12-13H2,1H3,(H,29,30)
InChIKeyHCWSWGVTVVIFRA-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.16
Rot. Bonds10

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

3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23910806) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23910806
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClFN5O2/c1-2-3-12-28-21(25-26-27-28)20(15-4-8-16(22)9-5-15)24-18(13-19(29)30)14-6-10-17(23)11-7-14/h4-11,18,20,24H,2-3,12-13H2,1H3,(H,29,30)
InChIKeyHCWSWGVTVVIFRA-UHFFFAOYSA-N
XLogP4.16
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.16
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-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23910806) is 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is HCWSWGVTVVIFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-2-3-12-28-21(25-26-27-28)20(15-4-8-16(22)9-5-15)24-18(13-19(29)30)14-6-10-17(23)11-7-14/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-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.16, 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-chlorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23910806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).