3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C27H24ClFN2O5S — CID 23797494

IUPAC3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)N2CCOCC2)C1c1ccc(F)cc1
InChIInChI=1S/C27H24ClFN2O5S/c28-18-7-3-16(4-8-18)21-22(25(32)20-2-1-15-37-20)23(17-5-9-19(29)10-6-17)31(24(21)26(33)34)27(35)30-11-13-36-14-12-30/h1-10,15,21-24H,11-14H2,(H,33,34)
InChIKeyHSIBDWGLFKSCIP-UHFFFAOYSA-N
MW543.02 g/mol
LogP5.09
Rot. Bonds5

About 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23797494) has the molecular formula C27H24ClFN2O5S and a molecular weight of 543.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23797494
Molecular FormulaC27H24ClFN2O5S
Molecular Weight543.02 g/mol
Exact Mass542.11
IUPAC Name3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)N2CCOCC2)C1c1ccc(F)cc1
InChIInChI=1S/C27H24ClFN2O5S/c28-18-7-3-16(4-8-18)21-22(25(32)20-2-1-15-37-20)23(17-5-9-19(29)10-6-17)31(24(21)26(33)34)27(35)30-11-13-36-14-12-30/h1-10,15,21-24H,11-14H2,(H,33,34)
InChIKeyHSIBDWGLFKSCIP-UHFFFAOYSA-N
XLogP5.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.02
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23797494) is 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)N2CCOCC2)C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HSIBDWGLFKSCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O5S/c28-18-7-3-16(4-8-18)21-22(25(32)20-2-1-15-37-20)23(17-5-9-19(29)10-6-17)31(24(21)26(33)34)27(35)30-11-13-36-14-12-30/h1-10,15,21-24H,11-14H2,(H,33,34).
What are the key properties of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 543.02 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23797494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).