1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid

C20H28F3N3O5 — CID 123460399

IUPAC1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC1(O)C=C(CC2C(=O)N(C(=O)NC(C3CCCCC3)C(F)(F)F)C2C(=O)O)CCN1
InChIInChI=1S/C20H28F3N3O5/c1-19(31)10-11(7-8-24-19)9-13-14(17(28)29)26(16(13)27)18(30)25-15(20(21,22)23)12-5-3-2-4-6-12/h10,12-15,24,31H,2-9H2,1H3,(H,25,30)(H,28,29)
InChIKeyQGFJCHCOCRZPFR-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.14
Rot. Bonds5

About 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid

1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123460399) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123460399
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC1(O)C=C(CC2C(=O)N(C(=O)NC(C3CCCCC3)C(F)(F)F)C2C(=O)O)CCN1
InChIInChI=1S/C20H28F3N3O5/c1-19(31)10-11(7-8-24-19)9-13-14(17(28)29)26(16(13)27)18(30)25-15(20(21,22)23)12-5-3-2-4-6-12/h10,12-15,24,31H,2-9H2,1H3,(H,25,30)(H,28,29)
InChIKeyQGFJCHCOCRZPFR-UHFFFAOYSA-N
XLogP2.14
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid (CID 123460399) is 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid is CC1(O)C=C(CC2C(=O)N(C(=O)NC(C3CCCCC3)C(F)(F)F)C2C(=O)O)CCN1.
What is the InChIKey of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is QGFJCHCOCRZPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-19(31)10-11(7-8-24-19)9-13-14(17(28)29)26(16(13)27)18(30)25-15(20(21,22)23)12-5-3-2-4-6-12/h10,12-15,24,31H,2-9H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 447.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123460399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).