(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C21H19ClFN3OS — CID 134809682

IUPAC(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C21H19ClFN3OS/c22-18-4-2-1-3-15(18)12-26-13-16(20(27)25-21-24-9-10-28-21)11-19(26)14-5-7-17(23)8-6-14/h1-10,16,19H,11-13H2,(H,24,25,27)/t16-,19-/m1/s1
InChIKeyLZWFKZRUQBAHQH-VQIMIIECSA-N
MW415.92 g/mol
LogP5.14
Rot. Bonds5

About (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 134809682) has the molecular formula C21H19ClFN3OS and a molecular weight of 415.92 g/mol. Its IUPAC name is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID134809682
Molecular FormulaC21H19ClFN3OS
Molecular Weight415.92 g/mol
Exact Mass415.09
IUPAC Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C21H19ClFN3OS/c22-18-4-2-1-3-15(18)12-26-13-16(20(27)25-21-24-9-10-28-21)11-19(26)14-5-7-17(23)8-6-14/h1-10,16,19H,11-13H2,(H,24,25,27)/t16-,19-/m1/s1
InChIKeyLZWFKZRUQBAHQH-VQIMIIECSA-N
XLogP5.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 134809682) is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nccs1)[C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1.
What is the InChIKey of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is LZWFKZRUQBAHQH-VQIMIIECSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c22-18-4-2-1-3-15(18)12-26-13-16(20(27)25-21-24-9-10-28-21)11-19(26)14-5-7-17(23)8-6-14/h1-10,16,19H,11-13H2,(H,24,25,27)/t16-,19-/m1/s1.
What are the key properties of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134809682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).