(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid

C27H29ClF3N3O5 — CID 118292044

About (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118292044) has the molecular formula C27H29ClF3N3O5 and a molecular weight of 567.99 g/mol. Its IUPAC name is (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 118292044
• Molecular Formula: C27H29ClF3N3O5
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.17
• IUPAC Name: (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: COc1ccc(C[C@@]2(C(=O)O)[C@@H](Cc3ccnc(Cl)c3)C(=O)N2C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)cc1
• InChI: InChI=1S/C27H29ClF3N3O5/c1-39-19-9-7-16(8-10-19)15-26(24(36)37)20(13-17-11-12-32-21(28)14-17)23(35)34(26)25(38)33-22(27(29,30)31)18-5-3-2-4-6-18/h7-12,14,18,20,22H,2-6,13,15H2,1H3,(H,33,38)(H,36,37)/t20-,22-,26-/m0/s1
• InChIKey: WGKYPYLGDHWPPU-YBXDKENTSA-N
• XLogP: 5.03
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid (CID 118292044) is (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid is COc1ccc(C[C@@]2(C(=O)O)[C@@H](Cc3ccnc(Cl)c3)C(=O)N2C(=O)N[C@@H](C2CCCCC2)C(F)(F)F)cc1.

What is the InChIKey of (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is WGKYPYLGDHWPPU-YBXDKENTSA-N. The full InChI is InChI=1S/C27H29ClF3N3O5/c1-39-19-9-7-16(8-10-19)15-26(24(36)37)20(13-17-11-12-32-21(28)14-17)23(35)34(26)25(38)33-22(27(29,30)31)18-5-3-2-4-6-18/h7-12,14,18,20,22H,2-6,13,15H2,1H3,(H,33,38)(H,36,37)/t20-,22-,26-/m0/s1.

What are the key properties of (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid?

(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 567.99 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118292044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).