(4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C19H23F3N2O4 — CID 51937626

IUPAC(4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c1
InChIInChI=1S/C19H23F3N2O4/c1-27-13-5-6-16(28-2)14(9-13)15-4-3-7-24(15)18(26)12-8-17(25)23(10-12)11-19(20,21)22/h5-6,9,12,15H,3-4,7-8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyDFCQVXXDUURHPL-WFASDCNBSA-N
MW400.40 g/mol
LogP2.78
Rot. Bonds5

About (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 51937626) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID51937626
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name(4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c1
InChIInChI=1S/C19H23F3N2O4/c1-27-13-5-6-16(28-2)14(9-13)15-4-3-7-24(15)18(26)12-8-17(25)23(10-12)11-19(20,21)22/h5-6,9,12,15H,3-4,7-8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyDFCQVXXDUURHPL-WFASDCNBSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 51937626) is (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c1.
What is the InChIKey of (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is DFCQVXXDUURHPL-WFASDCNBSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-27-13-5-6-16(28-2)14(9-13)15-4-3-7-24(15)18(26)12-8-17(25)23(10-12)11-19(20,21)22/h5-6,9,12,15H,3-4,7-8,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 400.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 51937626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).