[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid

C28H28Cl2F2N2O2 — CID 91104372

About [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid

[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid (PubChem CID 91104372) has the molecular formula C28H28Cl2F2N2O2 and a molecular weight of 533.45 g/mol. Its IUPAC name is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
• PubChem CID: 91104372
• Molecular Formula: C28H28Cl2F2N2O2
• Molecular Weight: 533.45 g/mol
• Exact Mass: 532.15
• IUPAC Name: [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
• SMILES: CC(C)N(CC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)C(=O)O
• InChI: InChI=1S/C28H28Cl2F2N2O2/c1-17(2)34(28(35)36)16-26(20-11-24(31)13-25(32)12-20)21-14-33(15-21)27(18-3-7-22(29)8-4-18)19-5-9-23(30)10-6-19/h3-13,17,21,26-27H,14-16H2,1-2H3,(H,35,36)
• InChIKey: HBXGKLVIALMVOF-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid?

The IUPAC name of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid (CID 91104372) is [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid?

The canonical SMILES for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid is CC(C)N(CC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)C(=O)O.

What is the InChIKey of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid?

The InChIKey is HBXGKLVIALMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F2N2O2/c1-17(2)34(28(35)36)16-26(20-11-24(31)13-25(32)12-20)21-14-33(15-21)27(18-3-7-22(29)8-4-18)19-5-9-23(30)10-6-19/h3-13,17,21,26-27H,14-16H2,1-2H3,(H,35,36).

What are the key properties of [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid?

[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid has a molecular weight of 533.45 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 91104372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).