1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide

C31H40F2N4O2 — CID 143869619

About 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide

1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide (PubChem CID 143869619) has the molecular formula C31H40F2N4O2 and a molecular weight of 538.68 g/mol. Its IUPAC name is 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide
• PubChem CID: 143869619
• Molecular Formula: C31H40F2N4O2
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.31
• IUPAC Name: 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide
• SMILES: CCNC(C)(C)C(=O)N(C)CCCc1ccc(CC)c(CC(=O)Nc2ccccn2)c1.Fc1cccc(F)c1
• InChI: InChI=1S/C25H36N4O2.C6H4F2/c1-6-20-14-13-19(11-10-16-29(5)24(31)25(3,4)27-7-2)17-21(20)18-23(30)28-22-12-8-9-15-26-22;7-5-2-1-3-6(8)4-5/h8-9,12-15,17,27H,6-7,10-11,16,18H2,1-5H3,(H,26,28,30);1-4H
• InChIKey: NLZUHHWZGQALPP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide?

The IUPAC name of 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide (CID 143869619) is 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide?

The canonical SMILES for 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide is CCNC(C)(C)C(=O)N(C)CCCc1ccc(CC)c(CC(=O)Nc2ccccn2)c1.Fc1cccc(F)c1.

What is the InChIKey of 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide?

The InChIKey is NLZUHHWZGQALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.C6H4F2/c1-6-20-14-13-19(11-10-16-29(5)24(31)25(3,4)27-7-2)17-21(20)18-23(30)28-22-12-8-9-15-26-22;7-5-2-1-3-6(8)4-5/h8-9,12-15,17,27H,6-7,10-11,16,18H2,1-5H3,(H,26,28,30);1-4H.

What are the key properties of 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide?

1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide has a molecular weight of 538.68 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluorobenzene;2-(ethylamino)-N-[3-[4-ethyl-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]phenyl]propyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 143869619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).