4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide

C17H16F3NO4 — CID 124632173

IUPAC4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C1CCC(=O)[C@@H](C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)10-2-1-3-11(8-10)21-16(25)7-6-15(24)13-9-12(22)4-5-14(13)23/h1-3,8,13H,4-7,9H2,(H,21,25)/t13-/m0/s1
InChIKeyOZVXHSRUFARNAC-ZDUSSCGKSA-N
MW355.31 g/mol
LogP2.93
Rot. Bonds5

About 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide

4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 124632173) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID124632173
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C1CCC(=O)[C@@H](C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)10-2-1-3-11(8-10)21-16(25)7-6-15(24)13-9-12(22)4-5-14(13)23/h1-3,8,13H,4-7,9H2,(H,21,25)/t13-/m0/s1
InChIKeyOZVXHSRUFARNAC-ZDUSSCGKSA-N
XLogP2.93
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
CID 89006052
CID 89006052
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8762528
4-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 110344893
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
3-(diethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109030749
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912608

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide (CID 124632173) is 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide is O=C1CCC(=O)[C@@H](C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is OZVXHSRUFARNAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F3NO4/c18-17(19,20)10-2-1-3-11(8-10)21-16(25)7-6-15(24)13-9-12(22)4-5-14(13)23/h1-3,8,13H,4-7,9H2,(H,21,25)/t13-/m0/s1.
What are the key properties of 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide?
4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 355.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 124632173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).