(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide

C13H10F3N3O3 — CID 125141428

IUPAC(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1cc(NC(=O)[C@@H]2CCC(=O)N2)ccc1OC(F)(F)F
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)22-10-3-1-8(5-7(10)6-17)18-12(21)9-2-4-11(20)19-9/h1,3,5,9H,2,4H2,(H,18,21)(H,19,20)/t9-/m0/s1
InChIKeyTTYNLNRIMYVKSL-VIFPVBQESA-N
MW313.24 g/mol
LogP1.67
Rot. Bonds3

About (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 125141428) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID125141428
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1cc(NC(=O)[C@@H]2CCC(=O)N2)ccc1OC(F)(F)F
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)22-10-3-1-8(5-7(10)6-17)18-12(21)9-2-4-11(20)19-9/h1,3,5,9H,2,4H2,(H,18,21)(H,19,20)/t9-/m0/s1
InChIKeyTTYNLNRIMYVKSL-VIFPVBQESA-N
XLogP1.67
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 125141428) is (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide is N#Cc1cc(NC(=O)[C@@H]2CCC(=O)N2)ccc1OC(F)(F)F.
What is the InChIKey of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is TTYNLNRIMYVKSL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-13(15,16)22-10-3-1-8(5-7(10)6-17)18-12(21)9-2-4-11(20)19-9/h1,3,5,9H,2,4H2,(H,18,21)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 313.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 125141428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).