acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide

C29H36F3IN4O5 — CID 67051610

About acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide

acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide (PubChem CID 67051610) has the molecular formula C29H36F3IN4O5 and a molecular weight of 704.53 g/mol. Its IUPAC name is acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide.

Molecular Properties

• Compound Name: acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide
• PubChem CID: 67051610
• Molecular Formula: C29H36F3IN4O5
• Molecular Weight: 704.53 g/mol
• Exact Mass: 704.17
• IUPAC Name: acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide
• SMILES: CC(=O)O.CC(C)(NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H32F3IN4O3.C2H4O2/c1-26(2,25(37)33-17-6-4-3-5-7-17)32-13-27(38)14-35(15-27)24(36)18-9-10-19(28)22(30)23(18)34-21-11-8-16(31)12-20(21)29;1-2(3)4/h8-12,17,32,34,38H,3-7,13-15H2,1-2H3,(H,33,37);1H3,(H,3,4)
• InChIKey: VJSNMZJFMDTBDQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide?

The IUPAC name of acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide (CID 67051610) is acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide.

What is the SMILES notation for acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide?

The canonical SMILES for acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide is CC(=O)O.CC(C)(NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1)C(=O)NC1CCCCC1.

What is the InChIKey of acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide?

The InChIKey is VJSNMZJFMDTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3IN4O3.C2H4O2/c1-26(2,25(37)33-17-6-4-3-5-7-17)32-13-27(38)14-35(15-27)24(36)18-9-10-19(28)22(30)23(18)34-21-11-8-16(31)12-20(21)29;1-2(3)4/h8-12,17,32,34,38H,3-7,13-15H2,1-2H3,(H,33,37);1H3,(H,3,4).

What are the key properties of acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide?

acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide has a molecular weight of 704.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-cyclohexyl-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]-2-methylpropanamide is sourced from PubChem (CID 67051610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).