(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

C19H14F3N3O2 — CID 134416112

IUPAC(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C19H14F3N3O2/c1-25-9-12(11-4-2-10(8-23)3-5-11)15(19(25)27)18(26)24-14-7-6-13(20)16(21)17(14)22/h2-7,12,15H,9H2,1H3,(H,24,26)/t12-,15+/m1/s1
InChIKeyRJTRRVUBNLBHLX-DOMZBBRYSA-N
MW373.33 g/mol
LogP2.79
Rot. Bonds3

About (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 134416112) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID134416112
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C19H14F3N3O2/c1-25-9-12(11-4-2-10(8-23)3-5-11)15(19(25)27)18(26)24-14-7-6-13(20)16(21)17(14)22/h2-7,12,15H,9H2,1H3,(H,24,26)/t12-,15+/m1/s1
InChIKeyRJTRRVUBNLBHLX-DOMZBBRYSA-N
XLogP2.79
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (CID 134416112) is (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is RJTRRVUBNLBHLX-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-25-9-12(11-4-2-10(8-23)3-5-11)15(19(25)27)18(26)24-14-7-6-13(20)16(21)17(14)22/h2-7,12,15H,9H2,1H3,(H,24,26)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 373.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134416112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).