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

C23H25F2N5O2 — CID 23821702

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(c1ccc(F)cc1)c1nnnn1C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C23H25F2N5O2/c24-17-10-6-15(7-11-17)20(14-21(31)32)26-22(16-8-12-18(25)13-9-16)23-27-28-29-30(23)19-4-2-1-3-5-19/h6-13,19-20,22,26H,1-5,14H2,(H,31,32)
InChIKeyYBPNMSIJRYCVII-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.35
Rot. Bonds8

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

3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23821702) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23821702
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(c1ccc(F)cc1)c1nnnn1C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C23H25F2N5O2/c24-17-10-6-15(7-11-17)20(14-21(31)32)26-22(16-8-12-18(25)13-9-16)23-27-28-29-30(23)19-4-2-1-3-5-19/h6-13,19-20,22,26H,1-5,14H2,(H,31,32)
InChIKeyYBPNMSIJRYCVII-UHFFFAOYSA-N
XLogP4.35
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23821702) is 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(c1ccc(F)cc1)c1nnnn1C1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is YBPNMSIJRYCVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c24-17-10-6-15(7-11-17)20(14-21(31)32)26-22(16-8-12-18(25)13-9-16)23-27-28-29-30(23)19-4-2-1-3-5-19/h6-13,19-20,22,26H,1-5,14H2,(H,31,32).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23821702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).