(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide

C19H21FN2O2S — CID 94639115

IUPAC(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H](C)N(C)C(=O)[C@@H]2CCN(c3ccc(F)cc3)C2=O)s1
InChIInChI=1S/C19H21FN2O2S/c1-12-4-9-17(25-12)13(2)21(3)18(23)16-10-11-22(19(16)24)15-7-5-14(20)6-8-15/h4-9,13,16H,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyQEZFPYVZVHOJIK-CJNGLKHVSA-N
MW360.45 g/mol
LogP3.77
Rot. Bonds4

About (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 94639115) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID94639115
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H](C)N(C)C(=O)[C@@H]2CCN(c3ccc(F)cc3)C2=O)s1
InChIInChI=1S/C19H21FN2O2S/c1-12-4-9-17(25-12)13(2)21(3)18(23)16-10-11-22(19(16)24)15-7-5-14(20)6-8-15/h4-9,13,16H,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyQEZFPYVZVHOJIK-CJNGLKHVSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide (CID 94639115) is (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide is Cc1ccc([C@@H](C)N(C)C(=O)[C@@H]2CCN(c3ccc(F)cc3)C2=O)s1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is QEZFPYVZVHOJIK-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-12-4-9-17(25-12)13(2)21(3)18(23)16-10-11-22(19(16)24)15-7-5-14(20)6-8-15/h4-9,13,16H,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94639115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).