(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C27H24FN5O4 — CID 67010429

About (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 67010429) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 67010429
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C27H24FN5O4/c28-19-6-10-22(11-7-19)36-23-12-8-20(9-13-23)31-27(35)25-14-24(37-21-4-2-1-3-5-21)15-33(25)26(34)16-32-18-29-17-30-32/h1-13,17-18,24-25H,14-16H2,(H,31,35)/t24-,25+/m1/s1
• InChIKey: CKJBWBZBSMEVKD-RPBOFIJWSA-N
• XLogP: 3.90
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 67010429) is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)Cn1cncn1.

What is the InChIKey of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is CKJBWBZBSMEVKD-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H24FN5O4/c28-19-6-10-22(11-7-19)36-23-12-8-20(9-13-23)31-27(35)25-14-24(37-21-4-2-1-3-5-21)15-33(25)26(34)16-32-18-29-17-30-32/h1-13,17-18,24-25H,14-16H2,(H,31,35)/t24-,25+/m1/s1.

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

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67010429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).