N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

C21H19ClF4N4O5 — CID 138632449

About N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide

N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (PubChem CID 138632449) has the molecular formula C21H19ClF4N4O5 and a molecular weight of 518.85 g/mol. Its IUPAC name is N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
• PubChem CID: 138632449
• Molecular Formula: C21H19ClF4N4O5
• Molecular Weight: 518.85 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
• SMILES: C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)CNC(=O)c1ccc(OC(F)(F)F)cn1
• InChI: InChI=1S/C21H19ClF4N4O5/c1-12(6-7-27-19(32)11-34-13-2-4-15(22)16(23)8-13)30-18(31)10-29-20(33)17-5-3-14(9-28-17)35-21(24,25)26/h2-5,8-9H,1,6-7,10-11H2,(H,27,32)(H,29,33)(H,30,31)
• InChIKey: PVRNPVBDUHFPLW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide (CID 138632449) is N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)CNC(=O)c1ccc(OC(F)(F)F)cn1.

What is the InChIKey of N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

The InChIKey is PVRNPVBDUHFPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O5/c1-12(6-7-27-19(32)11-34-13-2-4-15(22)16(23)8-13)30-18(31)10-29-20(33)17-5-3-14(9-28-17)35-21(24,25)26/h2-5,8-9H,1,6-7,10-11H2,(H,27,32)(H,29,33)(H,30,31).

What are the key properties of N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide?

N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide has a molecular weight of 518.85 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 138632449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).