(2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide

C13H11F3N2O3 — CID 98169108

IUPAC(2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
SMILESN#C[C@@H](C(=O)c1ccoc1)C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)7-18(9-1-2-9)12(20)10(5-17)11(19)8-3-4-21-6-8/h3-4,6,9-10H,1-2,7H2/t10-/m0/s1
InChIKeySUWPJEOZYXQQSM-JTQLQIEISA-N
MW300.24 g/mol
LogP2.16
Rot. Bonds5

About (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 98169108) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID98169108
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name(2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
SMILESN#C[C@@H](C(=O)c1ccoc1)C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)7-18(9-1-2-9)12(20)10(5-17)11(19)8-3-4-21-6-8/h3-4,6,9-10H,1-2,7H2/t10-/m0/s1
InChIKeySUWPJEOZYXQQSM-JTQLQIEISA-N
XLogP2.16
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide (CID 98169108) is (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide is N#C[C@@H](C(=O)c1ccoc1)C(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SUWPJEOZYXQQSM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)7-18(9-1-2-9)12(20)10(5-17)11(19)8-3-4-21-6-8/h3-4,6,9-10H,1-2,7H2/t10-/m0/s1.
What are the key properties of (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 300.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-cyclopropyl-3-(furan-3-yl)-3-oxo-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 98169108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).