(2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C25H23F2NO4 — CID 175268212

IUPAC(2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCOC1(F)CC(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)=CC=C1c1ccccc1
InChIInChI=1S/C25H23F2NO4/c1-32-25(27)15-17(11-12-19(25)16-7-3-2-4-8-16)23(29)28-21(13-14-22(28)24(30)31)18-9-5-6-10-20(18)26/h2-12,21-22H,13-15H2,1H3,(H,30,31)/t21-,22+,25?/m1/s1
InChIKeyCUXSPPYQZVVKQY-RTIVMORXSA-N
MW439.46 g/mol
LogP4.67
Rot. Bonds5

About (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 175268212) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID175268212
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name(2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCOC1(F)CC(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)=CC=C1c1ccccc1
InChIInChI=1S/C25H23F2NO4/c1-32-25(27)15-17(11-12-19(25)16-7-3-2-4-8-16)23(29)28-21(13-14-22(28)24(30)31)18-9-5-6-10-20(18)26/h2-12,21-22H,13-15H2,1H3,(H,30,31)/t21-,22+,25?/m1/s1
InChIKeyCUXSPPYQZVVKQY-RTIVMORXSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 175268212) is (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is COC1(F)CC(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)=CC=C1c1ccccc1.
What is the InChIKey of (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CUXSPPYQZVVKQY-RTIVMORXSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-32-25(27)15-17(11-12-19(25)16-7-3-2-4-8-16)23(29)28-21(13-14-22(28)24(30)31)18-9-5-6-10-20(18)26/h2-12,21-22H,13-15H2,1H3,(H,30,31)/t21-,22+,25?/m1/s1.
What are the key properties of (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-diene-1-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175268212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).