(2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C22H25ClF4N2O4 — CID 147239956

About (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 147239956) has the molecular formula C22H25ClF4N2O4 and a molecular weight of 492.90 g/mol. Its IUPAC name is (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 147239956
• Molecular Formula: C22H25ClF4N2O4
• Molecular Weight: 492.90 g/mol
• Exact Mass: 492.14
• IUPAC Name: (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: C=C(CC1CC(Cl)=CC=C1F)[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O
• InChI: InChI=1S/C22H25ClF4N2O4/c1-11(9-13-10-14(23)7-8-15(13)24)16-17(20(31)32)29(19(16)30)21(33)28-18(22(25,26)27)12-5-3-2-4-6-12/h7-8,12-13,16-18H,1-6,9-10H2,(H,28,33)(H,31,32)/t13?,16-,17+,18+/m1/s1
• InChIKey: CKOOBCOALHWWCJ-LLHIWASSSA-N
• XLogP: 5.06
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.90
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 147239956) is (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is C=C(CC1CC(Cl)=CC=C1F)[C@H]1C(=O)N(C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)[C@@H]1C(=O)O.

What is the InChIKey of (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is CKOOBCOALHWWCJ-LLHIWASSSA-N. The full InChI is InChI=1S/C22H25ClF4N2O4/c1-11(9-13-10-14(23)7-8-15(13)24)16-17(20(31)32)29(19(16)30)21(33)28-18(22(25,26)27)12-5-3-2-4-6-12/h7-8,12-13,16-18H,1-6,9-10H2,(H,28,33)(H,31,32)/t13?,16-,17+,18+/m1/s1.

What are the key properties of (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

(2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 492.90 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[3-(5-chloro-2-fluorocyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 147239956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).