2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid

C32H37FN2O4 — CID 171346336

IUPAC2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](c5ccccc5)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIInChI=1S/C32H37FN2O4/c1-3-38-28-13-14-29(33)30(19-28)34-16-15-31(22(2)20-34)39-27-11-9-25(10-12-27)35-21-24(17-26(35)18-32(36)37)23-7-5-4-6-8-23/h4-14,19,22,24,26,31H,3,15-18,20-21H2,1-2H3,(H,36,37)/t22-,24-,26-,31-/m1/s1
InChIKeyCSUJNCWYQQOYLV-YBRBFLOUSA-N
MW532.66 g/mol
LogP6.36
Rot. Bonds9

About 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid

2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid (PubChem CID 171346336) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid
PubChem CID171346336
Molecular FormulaC32H37FN2O4
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Name2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](c5ccccc5)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIInChI=1S/C32H37FN2O4/c1-3-38-28-13-14-29(33)30(19-28)34-16-15-31(22(2)20-34)39-27-11-9-25(10-12-27)35-21-24(17-26(35)18-32(36)37)23-7-5-4-6-8-23/h4-14,19,22,24,26,31H,3,15-18,20-21H2,1-2H3,(H,36,37)/t22-,24-,26-,31-/m1/s1
InChIKeyCSUJNCWYQQOYLV-YBRBFLOUSA-N
XLogP6.36
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid (CID 171346336) is 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid is CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](c5ccccc5)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1.
What is the InChIKey of 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid?
The InChIKey is CSUJNCWYQQOYLV-YBRBFLOUSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-3-38-28-13-14-29(33)30(19-28)34-16-15-31(22(2)20-34)39-27-11-9-25(10-12-27)35-21-24(17-26(35)18-32(36)37)23-7-5-4-6-8-23/h4-14,19,22,24,26,31H,3,15-18,20-21H2,1-2H3,(H,36,37)/t22-,24-,26-,31-/m1/s1.
What are the key properties of 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid?
2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid has a molecular weight of 532.66 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171346336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).