(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

C39H42Cl2FN3O3 — CID 70668124

About (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide (PubChem CID 70668124) has the molecular formula C39H42Cl2FN3O3 and a molecular weight of 690.69 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• PubChem CID: 70668124
• Molecular Formula: C39H42Cl2FN3O3
• Molecular Weight: 690.69 g/mol
• Exact Mass: 689.26
• IUPAC Name: (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• SMILES: CC1(C)CC(NC(=O)[C@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)NC(=O)Cc2ccc(-c3ccccc3)c(F)c2)CC(C)(C)N1
• InChI: InChI=1S/C39H42Cl2FN3O3/c1-38(2)22-28(23-39(3,4)45-38)43-37(47)35(20-25-13-16-29(17-14-25)48-24-31-32(40)11-8-12-33(31)41)44-36(46)21-26-15-18-30(34(42)19-26)27-9-6-5-7-10-27/h5-19,28,35,45H,20-24H2,1-4H3,(H,43,47)(H,44,46)/t35-/m0/s1
• InChIKey: GYRGXSZOLAMUDE-DHUJRADRSA-N
• XLogP: 8.07
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.69
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?

The IUPAC name of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide (CID 70668124) is (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide.

What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?

The canonical SMILES for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide is CC1(C)CC(NC(=O)[C@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)NC(=O)Cc2ccc(-c3ccccc3)c(F)c2)CC(C)(C)N1.

What is the InChIKey of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?

The InChIKey is GYRGXSZOLAMUDE-DHUJRADRSA-N. The full InChI is InChI=1S/C39H42Cl2FN3O3/c1-38(2)22-28(23-39(3,4)45-38)43-37(47)35(20-25-13-16-29(17-14-25)48-24-31-32(40)11-8-12-33(31)41)44-36(46)21-26-15-18-30(34(42)19-26)27-9-6-5-7-10-27/h5-19,28,35,45H,20-24H2,1-4H3,(H,43,47)(H,44,46)/t35-/m0/s1.

What are the key properties of (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide has a molecular weight of 690.69 g/mol, XLogP of 8.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide is sourced from PubChem (CID 70668124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).