2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid

C33H39FN2O3 — CID 22725368

IUPAC2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCC(c3ccccc3)C(C(=O)O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C33H39FN2O3/c1-23(2)32(37)35-29-11-6-10-27(22-29)24-17-20-36(21-18-24)19-7-12-30(25-8-4-3-5-9-25)31(33(38)39)26-13-15-28(34)16-14-26/h3-6,8-11,13-16,22-24,30-31H,7,12,17-21H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyXNWDPRHMYICDJN-UHFFFAOYSA-N
MW530.68 g/mol
LogP7.03
Rot. Bonds11

About 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid

2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid (PubChem CID 22725368) has the molecular formula C33H39FN2O3 and a molecular weight of 530.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid
PubChem CID22725368
Molecular FormulaC33H39FN2O3
Molecular Weight530.68 g/mol
Exact Mass530.29
IUPAC Name2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCC(c3ccccc3)C(C(=O)O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C33H39FN2O3/c1-23(2)32(37)35-29-11-6-10-27(22-29)24-17-20-36(21-18-24)19-7-12-30(25-8-4-3-5-9-25)31(33(38)39)26-13-15-28(34)16-14-26/h3-6,8-11,13-16,22-24,30-31H,7,12,17-21H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyXNWDPRHMYICDJN-UHFFFAOYSA-N
XLogP7.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid (CID 22725368) is 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid is CC(C)C(=O)Nc1cccc(C2CCN(CCCC(c3ccccc3)C(C(=O)O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid?
The InChIKey is XNWDPRHMYICDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O3/c1-23(2)32(37)35-29-11-6-10-27(22-29)24-17-20-36(21-18-24)19-7-12-30(25-8-4-3-5-9-25)31(33(38)39)26-13-15-28(34)16-14-26/h3-6,8-11,13-16,22-24,30-31H,7,12,17-21H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid?
2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid has a molecular weight of 530.68 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]-3-phenylhexanoic acid is sourced from PubChem (CID 22725368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).