(2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde

C25H22FNO3 — CID 146676326

IUPAC(2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@H](C=O)CC[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FNO3/c1-30-24-5-3-2-4-22(24)17-6-8-19(9-7-17)25(29)27-21(16-28)14-15-23(27)18-10-12-20(26)13-11-18/h2-13,16,21,23H,14-15H2,1H3/t21-,23+/m0/s1
InChIKeyDCZOAAGNLUUVOK-JTHBVZDNSA-N
MW403.45 g/mol
LogP5.05
Rot. Bonds5

About (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde

(2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde (PubChem CID 146676326) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde
PubChem CID146676326
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name(2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde
SMILESCOc1ccccc1-c1ccc(C(=O)N2[C@H](C=O)CC[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H22FNO3/c1-30-24-5-3-2-4-22(24)17-6-8-19(9-7-17)25(29)27-21(16-28)14-15-23(27)18-10-12-20(26)13-11-18/h2-13,16,21,23H,14-15H2,1H3/t21-,23+/m0/s1
InChIKeyDCZOAAGNLUUVOK-JTHBVZDNSA-N
XLogP5.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde (CID 146676326) is (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde is COc1ccccc1-c1ccc(C(=O)N2[C@H](C=O)CC[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is DCZOAAGNLUUVOK-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H22FNO3/c1-30-24-5-3-2-4-22(24)17-6-8-19(9-7-17)25(29)27-21(16-28)14-15-23(27)18-10-12-20(26)13-11-18/h2-13,16,21,23H,14-15H2,1H3/t21-,23+/m0/s1.
What are the key properties of (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde?
(2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 403.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 146676326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).