3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid

C25H30F2N2O2 — CID 118302887

IUPAC3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C25H30F2N2O2/c26-21-8-4-7-19(24(21)27)16-25(10-13-29(14-11-25)12-9-23(30)31)17-28-22-15-20(22)18-5-2-1-3-6-18/h1-8,20,22,28H,9-17H2,(H,30,31)/t20?,22-/m1/s1
InChIKeyWKUSETSVECUHPZ-LWMIZPGFSA-N
MW428.52 g/mol
LogP4.21
Rot. Bonds9

About 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid

3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 118302887) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID118302887
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C25H30F2N2O2/c26-21-8-4-7-19(24(21)27)16-25(10-13-29(14-11-25)12-9-23(30)31)17-28-22-15-20(22)18-5-2-1-3-6-18/h1-8,20,22,28H,9-17H2,(H,30,31)/t20?,22-/m1/s1
InChIKeyWKUSETSVECUHPZ-LWMIZPGFSA-N
XLogP4.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (CID 118302887) is 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is WKUSETSVECUHPZ-LWMIZPGFSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c26-21-8-4-7-19(24(21)27)16-25(10-13-29(14-11-25)12-9-23(30)31)17-28-22-15-20(22)18-5-2-1-3-6-18/h1-8,20,22,28H,9-17H2,(H,30,31)/t20?,22-/m1/s1.
What are the key properties of 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 428.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 118302887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).