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

C28H26Cl2F2N2O — CID 68883936

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

N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide (PubChem CID 68883936) has the molecular formula C28H26Cl2F2N2O and a molecular weight of 515.43 g/mol. Its IUPAC name is N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide
• PubChem CID: 68883936
• Molecular Formula: C28H26Cl2F2N2O
• Molecular Weight: 515.43 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide
• SMILES: CC(=O)NCC1C[C@@]1(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C28H26Cl2F2N2O/c1-17(35)33-14-21-13-28(21,20-10-25(31)12-26(32)11-20)22-15-34(16-22)27(18-2-6-23(29)7-3-18)19-4-8-24(30)9-5-19/h2-12,21-22,27H,13-16H2,1H3,(H,33,35)/t21?,28-/m0/s1
• InChIKey: QUORTSPGODGWIF-QVWGJOIVSA-N
• XLogP: 6.39
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide (CID 68883936) is N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide.

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

The canonical SMILES for N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide is CC(=O)NCC1C[C@@]1(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.

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

The InChIKey is QUORTSPGODGWIF-QVWGJOIVSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O/c1-17(35)33-14-21-13-28(21,20-10-25(31)12-26(32)11-20)22-15-34(16-22)27(18-2-6-23(29)7-3-18)19-4-8-24(30)9-5-19/h2-12,21-22,27H,13-16H2,1H3,(H,33,35)/t21?,28-/m0/s1.

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

N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide has a molecular weight of 515.43 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide is sourced from PubChem (CID 68883936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).