(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide

C24H23ClFN3O2 — CID 134806411

IUPAC(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3ccccc3Cl)C2)cn1
InChIInChI=1S/C24H23ClFN3O2/c1-31-23-11-10-20(13-27-23)28-24(30)18-12-22(16-6-8-19(26)9-7-16)29(15-18)14-17-4-2-3-5-21(17)25/h2-11,13,18,22H,12,14-15H2,1H3,(H,28,30)/t18-,22-/m1/s1
InChIKeyQDVRYAMYNZMQEG-XMSQKQJNSA-N
MW439.92 g/mol
LogP5.08
Rot. Bonds6

About (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide

(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide (PubChem CID 134806411) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide
PubChem CID134806411
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3ccccc3Cl)C2)cn1
InChIInChI=1S/C24H23ClFN3O2/c1-31-23-11-10-20(13-27-23)28-24(30)18-12-22(16-6-8-19(26)9-7-16)29(15-18)14-17-4-2-3-5-21(17)25/h2-11,13,18,22H,12,14-15H2,1H3,(H,28,30)/t18-,22-/m1/s1
InChIKeyQDVRYAMYNZMQEG-XMSQKQJNSA-N
XLogP5.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.08
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-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide (CID 134806411) is (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide is COc1ccc(NC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)N(Cc3ccccc3Cl)C2)cn1.
What is the InChIKey of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide?
The InChIKey is QDVRYAMYNZMQEG-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-31-23-11-10-20(13-27-23)28-24(30)18-12-22(16-6-8-19(26)9-7-16)29(15-18)14-17-4-2-3-5-21(17)25/h2-11,13,18,22H,12,14-15H2,1H3,(H,28,30)/t18-,22-/m1/s1.
What are the key properties of (3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide?
(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide has a molecular weight of 439.92 g/mol, XLogP of 5.08, 6 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-(6-methoxy-3-pyridinyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134806411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).