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

C24H26FN3O2S — CID 134806373

IUPAC(3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3csc(C)n3)C2)c(C)c1
InChIInChI=1S/C24H26FN3O2S/c1-15-10-21(30-3)8-9-22(15)27-24(29)18-11-23(17-4-6-19(25)7-5-17)28(12-18)13-20-14-31-16(2)26-20/h4-10,14,18,23H,11-13H2,1-3H3,(H,27,29)/t18-,23-/m1/s1
InChIKeyCDWRMZJKHDFDSZ-WZONZLPQSA-N
MW439.56 g/mol
LogP5.11
Rot. Bonds6

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

(3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 134806373) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID134806373
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name(3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3csc(C)n3)C2)c(C)c1
InChIInChI=1S/C24H26FN3O2S/c1-15-10-21(30-3)8-9-22(15)27-24(29)18-11-23(17-4-6-19(25)7-5-17)28(12-18)13-20-14-31-16(2)26-20/h4-10,14,18,23H,11-13H2,1-3H3,(H,27,29)/t18-,23-/m1/s1
InChIKeyCDWRMZJKHDFDSZ-WZONZLPQSA-N
XLogP5.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (CID 134806373) is (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is COc1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3csc(C)n3)C2)c(C)c1.
What is the InChIKey of (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is CDWRMZJKHDFDSZ-WZONZLPQSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-15-10-21(30-3)8-9-22(15)27-24(29)18-11-23(17-4-6-19(25)7-5-17)28(12-18)13-20-14-31-16(2)26-20/h4-10,14,18,23H,11-13H2,1-3H3,(H,27,29)/t18-,23-/m1/s1.
What are the key properties of (3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
(3R,5R)-5-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.11, 6 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)-N-(4-methoxy-2-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134806373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).