2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid

C28H36FN3O3 — CID 71101584

IUPAC2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(CCCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C28H36FN3O3/c29-22-13-11-20(12-14-22)6-4-10-25-24(28(35)30-23-8-2-1-3-9-23)15-16-26(31-25)32-17-5-7-21(19-32)18-27(33)34/h11-16,21,23H,1-10,17-19H2,(H,30,35)(H,33,34)
InChIKeyLUDFZBQGMNXPLS-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.15
Rot. Bonds9

About 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 71101584) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID71101584
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(CCCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C28H36FN3O3/c29-22-13-11-20(12-14-22)6-4-10-25-24(28(35)30-23-8-2-1-3-9-23)15-16-26(31-25)32-17-5-7-21(19-32)18-27(33)34/h11-16,21,23H,1-10,17-19H2,(H,30,35)(H,33,34)
InChIKeyLUDFZBQGMNXPLS-UHFFFAOYSA-N
XLogP5.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic 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 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 71101584) is 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2ccc(C(=O)NC3CCCCC3)c(CCCc3ccc(F)cc3)n2)C1.
What is the InChIKey of 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is LUDFZBQGMNXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c29-22-13-11-20(12-14-22)6-4-10-25-24(28(35)30-23-8-2-1-3-9-23)15-16-26(31-25)32-17-5-7-21(19-32)18-27(33)34/h11-16,21,23H,1-10,17-19H2,(H,30,35)(H,33,34).
What are the key properties of 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 481.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)propyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 71101584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).