tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate

C27H31F3IN3O4 — CID 174985868

About tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate

tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate (PubChem CID 174985868) has the molecular formula C27H31F3IN3O4 and a molecular weight of 645.46 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate
• PubChem CID: 174985868
• Molecular Formula: C27H31F3IN3O4
• Molecular Weight: 645.46 g/mol
• Exact Mass: 645.13
• IUPAC Name: tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C1CCCCC1)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C27H31F3IN3O4/c1-26(2,3)38-25(36)34(17-7-5-4-6-8-17)27(37)14-33(15-27)24(35)18-10-11-19(28)22(30)23(18)32-21-12-9-16(31)13-20(21)29/h9-13,17,32,37H,4-8,14-15H2,1-3H3
• InChIKey: FCDYEKYTPZRYBE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.46
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate (CID 174985868) is tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate is CC(C)(C)OC(=O)N(C1CCCCC1)C1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate?

The InChIKey is FCDYEKYTPZRYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3IN3O4/c1-26(2,3)38-25(36)34(17-7-5-4-6-8-17)27(37)14-33(15-27)24(35)18-10-11-19(28)22(30)23(18)32-21-12-9-16(31)13-20(21)29/h9-13,17,32,37H,4-8,14-15H2,1-3H3.

What are the key properties of tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate?

tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate has a molecular weight of 645.46 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclohexyl-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]carbamate is sourced from PubChem (CID 174985868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).