(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid

C31H25ClFNO4 — CID 67257286

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C31H25ClFNO4/c32-26-7-3-1-6-25(26)27-17-18-28(31(36)37)34(27)30(35)22-13-11-21(12-14-22)24-5-2-4-8-29(24)38-19-20-9-15-23(33)16-10-20/h1-16,27-28H,17-19H2,(H,36,37)/t27-,28+/m1/s1
InChIKeyDYKXMPBNRYHVAO-IZLXSDGUSA-N
MW530.00 g/mol
LogP7.16
Rot. Bonds7

About (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257286) has the molecular formula C31H25ClFNO4 and a molecular weight of 530.00 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257286
Molecular FormulaC31H25ClFNO4
Molecular Weight530.00 g/mol
Exact Mass529.15
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C31H25ClFNO4/c32-26-7-3-1-6-25(26)27-17-18-28(31(36)37)34(27)30(35)22-13-11-21(12-14-22)24-5-2-4-8-29(24)38-19-20-9-15-23(33)16-10-20/h1-16,27-28H,17-19H2,(H,36,37)/t27-,28+/m1/s1
InChIKeyDYKXMPBNRYHVAO-IZLXSDGUSA-N
XLogP7.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 67257286) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OCc2ccc(F)cc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DYKXMPBNRYHVAO-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H25ClFNO4/c32-26-7-3-1-6-25(26)27-17-18-28(31(36)37)34(27)30(35)22-13-11-21(12-14-22)24-5-2-4-8-29(24)38-19-20-9-15-23(33)16-10-20/h1-16,27-28H,17-19H2,(H,36,37)/t27-,28+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 530.00 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-[(4-fluorophenyl)methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).