1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide

C14H20F3N3O4 — CID 135169207

IUPAC1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
SMILESCONC(=O)C1CC(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H20F3N3O4/c1-24-19-12(22)9-7-10(21)20(9)13(23)18-11(14(15,16)17)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3,(H,18,23)(H,19,22)
InChIKeyKIEALPRMGNKUQR-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.49
Rot. Bonds4

About 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide

1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 135169207) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
PubChem CID135169207
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Name1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
SMILESCONC(=O)C1CC(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H20F3N3O4/c1-24-19-12(22)9-7-10(21)20(9)13(23)18-11(14(15,16)17)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3,(H,18,23)(H,19,22)
InChIKeyKIEALPRMGNKUQR-UHFFFAOYSA-N
XLogP1.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
CID 135169110
N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-4-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99620922
N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2-methoxyacetyl)amino]azetidine-1-carboxamide
CID 129433456
(2S)-1-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
CID 124591348
(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
CID 144899691
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide
CID 139580572
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea
CID 54395260
5-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]pyridine-3-carboxylic acid
CID 146137041
(3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174178070
(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299759
(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde
CID 144899764

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide (CID 135169207) is 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide is CONC(=O)C1CC(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is KIEALPRMGNKUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c1-24-19-12(22)9-7-10(21)20(9)13(23)18-11(14(15,16)17)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3,(H,18,23)(H,19,22).
What are the key properties of 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide?
1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 351.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135169207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).