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

C24H26FN3O2S — CID 134805736

IUPAC(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)NCCOc3ccccc3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN3O2S/c1-17-27-21(16-31-17)15-28-14-19(13-23(28)18-7-9-20(25)10-8-18)24(29)26-11-12-30-22-5-3-2-4-6-22/h2-10,16,19,23H,11-15H2,1H3,(H,26,29)/t19-,23-/m1/s1
InChIKeyNXQFKWUVXJEHRF-AUSIDOKSSA-N
MW439.56 g/mol
LogP4.35
Rot. Bonds8

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

(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 134805736) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
PubChem CID134805736
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)NCCOc3ccccc3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN3O2S/c1-17-27-21(16-31-17)15-28-14-19(13-23(28)18-7-9-20(25)10-8-18)24(29)26-11-12-30-22-5-3-2-4-6-22/h2-10,16,19,23H,11-15H2,1H3,(H,26,29)/t19-,23-/m1/s1
InChIKeyNXQFKWUVXJEHRF-AUSIDOKSSA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide (CID 134805736) is (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide is Cc1nc(CN2C[C@H](C(=O)NCCOc3ccccc3)C[C@@H]2c2ccc(F)cc2)cs1.
What is the InChIKey of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is NXQFKWUVXJEHRF-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-17-27-21(16-31-17)15-28-14-19(13-23(28)18-7-9-20(25)10-8-18)24(29)26-11-12-30-22-5-3-2-4-6-22/h2-10,16,19,23H,11-15H2,1H3,(H,26,29)/t19-,23-/m1/s1.
What are the key properties of (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide?
(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134805736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).