N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C29H27F2N5O3 — CID 67378924

About N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 67378924) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 67378924
• Molecular Formula: C29H27F2N5O3
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(Oc2ccc(NC(=O)C3CC(Cc4ccc(F)cc4)CN3C(=O)Cn3cncn3)cc2)ccc1F
• InChI: InChI=1S/C29H27F2N5O3/c1-19-12-25(10-11-26(19)31)39-24-8-6-23(7-9-24)34-29(38)27-14-21(13-20-2-4-22(30)5-3-20)15-36(27)28(37)16-35-18-32-17-33-35/h2-12,17-18,21,27H,13-16H2,1H3,(H,34,38)
• InChIKey: VGIUMPZUBNTVFT-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 67378924) is N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cc(Oc2ccc(NC(=O)C3CC(Cc4ccc(F)cc4)CN3C(=O)Cn3cncn3)cc2)ccc1F.

What is the InChIKey of N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is VGIUMPZUBNTVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-19-12-25(10-11-26(19)31)39-24-8-6-23(7-9-24)34-29(38)27-14-21(13-20-2-4-22(30)5-3-20)15-36(27)28(37)16-35-18-32-17-33-35/h2-12,17-18,21,27H,13-16H2,1H3,(H,34,38).

What are the key properties of N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67378924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).