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

C26H31F2NO2 — CID 147194727

IUPAC3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H31F2NO2/c27-23-7-6-19(16-24(23)28)18-26(11-14-29(15-12-26)13-9-25(30)31)10-8-21-17-22(21)20-4-2-1-3-5-20/h1-7,16,21-22H,8-15,17-18H2,(H,30,31)/t21-,22?/m1/s1
InChIKeyCCDBZTJAJCWTCS-ZMFCMNQTSA-N
MW427.54 g/mol
LogP5.65
Rot. Bonds9

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

3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (PubChem CID 147194727) has the molecular formula C26H31F2NO2 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
PubChem CID147194727
Molecular FormulaC26H31F2NO2
Molecular Weight427.54 g/mol
Exact Mass427.23
IUPAC Name3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H31F2NO2/c27-23-7-6-19(16-24(23)28)18-26(11-14-29(15-12-26)13-9-25(30)31)10-8-21-17-22(21)20-4-2-1-3-5-20/h1-7,16,21-22H,8-15,17-18H2,(H,30,31)/t21-,22?/m1/s1
InChIKeyCCDBZTJAJCWTCS-ZMFCMNQTSA-N
XLogP5.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (CID 147194727) is 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The InChIKey is CCDBZTJAJCWTCS-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H31F2NO2/c27-23-7-6-19(16-24(23)28)18-26(11-14-29(15-12-26)13-9-25(30)31)10-8-21-17-22(21)20-4-2-1-3-5-20/h1-7,16,21-22H,8-15,17-18H2,(H,30,31)/t21-,22?/m1/s1.
What are the key properties of 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 427.54 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-difluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 147194727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).