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

C23H23F2N3OS — CID 134806091

IUPAC(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)NCc3cccc(F)c3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C23H23F2N3OS/c1-15-27-21(14-30-15)13-28-12-18(10-22(28)17-5-7-19(24)8-6-17)23(29)26-11-16-3-2-4-20(25)9-16/h2-9,14,18,22H,10-13H2,1H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyOXOAAICTHNCAED-XMSQKQJNSA-N
MW427.52 g/mol
LogP4.61
Rot. Bonds6

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

(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 134806091) has the molecular formula C23H23F2N3OS and a molecular weight of 427.52 g/mol. Its IUPAC name is (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID134806091
Molecular FormulaC23H23F2N3OS
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)NCc3cccc(F)c3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C23H23F2N3OS/c1-15-27-21(14-30-15)13-28-12-18(10-22(28)17-5-7-19(24)8-6-17)23(29)26-11-16-3-2-4-20(25)9-16/h2-9,14,18,22H,10-13H2,1H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyOXOAAICTHNCAED-XMSQKQJNSA-N
XLogP4.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (CID 134806091) is (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is Cc1nc(CN2C[C@H](C(=O)NCc3cccc(F)c3)C[C@@H]2c2ccc(F)cc2)cs1.
What is the InChIKey of (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is OXOAAICTHNCAED-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H23F2N3OS/c1-15-27-21(14-30-15)13-28-12-18(10-22(28)17-5-7-19(24)8-6-17)23(29)26-11-16-3-2-4-20(25)9-16/h2-9,14,18,22H,10-13H2,1H3,(H,26,29)/t18-,22-/m1/s1.
What are the key properties of (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134806091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).