(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide

C31H32Cl2F2N2O — CID 68585817

About (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide

(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide (PubChem CID 68585817) has the molecular formula C31H32Cl2F2N2O and a molecular weight of 557.51 g/mol. Its IUPAC name is (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide
• PubChem CID: 68585817
• Molecular Formula: C31H32Cl2F2N2O
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.19
• IUPAC Name: (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide
• SMILES: O=C(NC1CCCCCC1)[C@H](c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C31H32Cl2F2N2O/c32-24-11-7-20(8-12-24)30(21-9-13-25(33)14-10-21)37-18-23(19-37)29(22-15-26(34)17-27(35)16-22)31(38)36-28-5-3-1-2-4-6-28/h7-17,23,28-30H,1-6,18-19H2,(H,36,38)/t29-/m1/s1
• InChIKey: JEOAYVSBTBBCMS-GDLZYMKVSA-N
• XLogP: 7.92
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide?

The IUPAC name of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide (CID 68585817) is (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide.

What is the SMILES notation for (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide?

The canonical SMILES for (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide is O=C(NC1CCCCCC1)[C@H](c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.

What is the InChIKey of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide?

The InChIKey is JEOAYVSBTBBCMS-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32Cl2F2N2O/c32-24-11-7-20(8-12-24)30(21-9-13-25(33)14-10-21)37-18-23(19-37)29(22-15-26(34)17-27(35)16-22)31(38)36-28-5-3-1-2-4-6-28/h7-17,23,28-30H,1-6,18-19H2,(H,36,38)/t29-/m1/s1.

What are the key properties of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide?

(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide has a molecular weight of 557.51 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cycloheptyl-2-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 68585817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).