2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid

C28H31FN2O2S — CID 59959039

IUPAC2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C28H31FN2O2S/c29-25-8-6-20(7-9-25)21-10-13-30(14-11-21)16-24-17-31(18-26(24)23-12-15-34-19-23)27(28(32)33)22-4-2-1-3-5-22/h1-9,12,15,19,21,24,26-27H,10-11,13-14,16-18H2,(H,32,33)/t24-,26+,27?/m1/s1
InChIKeyKCGVVSRTPQTXNK-MFHGLKJTSA-N
MW478.63 g/mol
LogP5.61
Rot. Bonds7

About 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid

2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 59959039) has the molecular formula C28H31FN2O2S and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid
PubChem CID59959039
Molecular FormulaC28H31FN2O2S
Molecular Weight478.63 g/mol
Exact Mass478.21
IUPAC Name2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C28H31FN2O2S/c29-25-8-6-20(7-9-25)21-10-13-30(14-11-21)16-24-17-31(18-26(24)23-12-15-34-19-23)27(28(32)33)22-4-2-1-3-5-22/h1-9,12,15,19,21,24,26-27H,10-11,13-14,16-18H2,(H,32,33)/t24-,26+,27?/m1/s1
InChIKeyKCGVVSRTPQTXNK-MFHGLKJTSA-N
XLogP5.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid (CID 59959039) is 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1.
What is the InChIKey of 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid?
The InChIKey is KCGVVSRTPQTXNK-MFHGLKJTSA-N. The full InChI is InChI=1S/C28H31FN2O2S/c29-25-8-6-20(7-9-25)21-10-13-30(14-11-21)16-24-17-31(18-26(24)23-12-15-34-19-23)27(28(32)33)22-4-2-1-3-5-22/h1-9,12,15,19,21,24,26-27H,10-11,13-14,16-18H2,(H,32,33)/t24-,26+,27?/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid?
2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 478.63 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 59959039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).