1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid

C20H26F3N3O4 — CID 123296209

IUPAC1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=NC=CC(=CC)CC1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C20H26F3N3O4/c1-3-12(9-10-24-2)11-14-15(18(28)29)26(17(14)27)19(30)25-16(20(21,22)23)13-7-5-4-6-8-13/h3,9-10,13-16H,2,4-8,11H2,1H3,(H,25,30)(H,28,29)
InChIKeyVPTDFBYRZGDMRM-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.67
Rot. Bonds7

About 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123296209) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123296209
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Name1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
SMILESC=NC=CC(=CC)CC1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C20H26F3N3O4/c1-3-12(9-10-24-2)11-14-15(18(28)29)26(17(14)27)19(30)25-16(20(21,22)23)13-7-5-4-6-8-13/h3,9-10,13-16H,2,4-8,11H2,1H3,(H,25,30)(H,28,29)
InChIKeyVPTDFBYRZGDMRM-UHFFFAOYSA-N
XLogP3.67
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid (CID 123296209) is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid is C=NC=CC(=CC)CC1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O.
What is the InChIKey of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VPTDFBYRZGDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-3-12(9-10-24-2)11-14-15(18(28)29)26(17(14)27)19(30)25-16(20(21,22)23)13-7-5-4-6-8-13/h3,9-10,13-16H,2,4-8,11H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid?
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123296209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).