(2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide

C17H15F3N2O2 — CID 99103887

IUPAC(2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide
SMILESN#C[C@H](C(=O)NC1CC1)C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)12-7-13(12)15(23)14(8-21)16(24)22-11-4-5-11/h1-3,6,11-14H,4-5,7H2,(H,22,24)/t12-,13-,14+/m1/s1
InChIKeySOACJDFEQJYOHK-MCIONIFRSA-N
MW336.31 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide

(2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide (PubChem CID 99103887) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide
PubChem CID99103887
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide
SMILESN#C[C@H](C(=O)NC1CC1)C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)12-7-13(12)15(23)14(8-21)16(24)22-11-4-5-11/h1-3,6,11-14H,4-5,7H2,(H,22,24)/t12-,13-,14+/m1/s1
InChIKeySOACJDFEQJYOHK-MCIONIFRSA-N
XLogP2.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide?
The IUPAC name of (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide (CID 99103887) is (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide.
What is the SMILES notation for (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide?
The canonical SMILES for (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide is N#C[C@H](C(=O)NC1CC1)C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide?
The InChIKey is SOACJDFEQJYOHK-MCIONIFRSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)12-7-13(12)15(23)14(8-21)16(24)22-11-4-5-11/h1-3,6,11-14H,4-5,7H2,(H,22,24)/t12-,13-,14+/m1/s1.
What are the key properties of (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide?
(2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide has a molecular weight of 336.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-cyclopropyl-3-oxo-3-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]propanamide is sourced from PubChem (CID 99103887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).