N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C30H28FN5O3 — CID 163783399

About N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 163783399) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 163783399
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: CC1(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC(/C=C/c2ccccc2)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C30H28FN5O3/c1-30(29(38)34-25-11-15-27(16-12-25)39-26-13-9-24(31)10-14-26)17-23(8-7-22-5-3-2-4-6-22)18-36(30)28(37)19-35-21-32-20-33-35/h2-16,20-21,23H,17-19H2,1H3,(H,34,38)/b8-7+
• InChIKey: MQNKCSLDUDSWJR-BQYQJAHWSA-N
• XLogP: 5.17
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 163783399) is N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is CC1(C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)CC(/C=C/c2ccccc2)CN1C(=O)Cn1cncn1.

What is the InChIKey of N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is MQNKCSLDUDSWJR-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-30(29(38)34-25-11-15-27(16-12-25)39-26-13-9-24(31)10-14-26)17-23(8-7-22-5-3-2-4-6-22)18-36(30)28(37)19-35-21-32-20-33-35/h2-16,20-21,23H,17-19H2,1H3,(H,34,38)/b8-7+.

What are the key properties of N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenoxy)phenyl]-2-methyl-4-[(E)-2-phenylethenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163783399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).