(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C18H14Cl2F3N3O2 — CID 134412377

IUPAC(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cnc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C18H14Cl2F3N3O2/c1-26-8-12(9-2-4-10(5-3-9)18(21,22)23)14(17(26)28)16(27)25-11-6-13(19)15(20)24-7-11/h2-7,12,14H,8H2,1H3,(H,25,27)/t12-,14+/m0/s1
InChIKeyJOYQIGUBKKEZHJ-GXTWGEPZSA-N
MW432.23 g/mol
LogP4.22
Rot. Bonds3

About (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412377) has the molecular formula C18H14Cl2F3N3O2 and a molecular weight of 432.23 g/mol. Its IUPAC name is (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412377
Molecular FormulaC18H14Cl2F3N3O2
Molecular Weight432.23 g/mol
Exact Mass431.04
IUPAC Name(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cnc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C18H14Cl2F3N3O2/c1-26-8-12(9-2-4-10(5-3-9)18(21,22)23)14(17(26)28)16(27)25-11-6-13(19)15(20)24-7-11/h2-7,12,14H,8H2,1H3,(H,25,27)/t12-,14+/m0/s1
InChIKeyJOYQIGUBKKEZHJ-GXTWGEPZSA-N
XLogP4.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412377) is (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cnc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is JOYQIGUBKKEZHJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O2/c1-26-8-12(9-2-4-10(5-3-9)18(21,22)23)14(17(26)28)16(27)25-11-6-13(19)15(20)24-7-11/h2-7,12,14H,8H2,1H3,(H,25,27)/t12-,14+/m0/s1.
What are the key properties of (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 432.23 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(5,6-dichloro-3-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).