(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide

C23H21ClFN3O — CID 134809405

IUPAC(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C23H21ClFN3O/c24-21-6-2-1-4-17(21)14-28-15-18(23(29)27-20-5-3-11-26-13-20)12-22(28)16-7-9-19(25)10-8-16/h1-11,13,18,22H,12,14-15H2,(H,27,29)/t18-,22-/m1/s1
InChIKeyZSKWHSBDQKCTQF-XMSQKQJNSA-N
MW409.89 g/mol
LogP5.08
Rot. Bonds5

About (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide

(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 134809405) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID134809405
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccnc1)[C@@H]1C[C@H](c2ccc(F)cc2)N(Cc2ccccc2Cl)C1
InChIInChI=1S/C23H21ClFN3O/c24-21-6-2-1-4-17(21)14-28-15-18(23(29)27-20-5-3-11-26-13-20)12-22(28)16-7-9-19(25)10-8-16/h1-11,13,18,22H,12,14-15H2,(H,27,29)/t18-,22-/m1/s1
InChIKeyZSKWHSBDQKCTQF-XMSQKQJNSA-N
XLogP5.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide (CID 134809405) is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide is O=C(Nc1cccnc1)[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-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is ZSKWHSBDQKCTQF-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c24-21-6-2-1-4-17(21)14-28-15-18(23(29)27-20-5-3-11-26-13-20)12-22(28)16-7-9-19(25)10-8-16/h1-11,13,18,22H,12,14-15H2,(H,27,29)/t18-,22-/m1/s1.
What are the key properties of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide?
(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 409.89 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 134809405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).