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

C29H25F4N5O3 — CID 46191331

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

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 46191331) has the molecular formula C29H25F4N5O3 and a molecular weight of 567.54 g/mol. Its IUPAC name is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 46191331
• Molecular Formula: C29H25F4N5O3
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.19
• IUPAC Name: (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C29H25F4N5O3/c30-21-5-9-23(10-6-21)41-24-11-7-22(8-12-24)36-28(40)26-14-19(13-20-3-1-2-4-25(20)29(31,32)33)15-38(26)27(39)16-37-18-34-17-35-37/h1-12,17-19,26H,13-16H2,(H,36,40)/t19-,26+/m1/s1
• InChIKey: JHNKPSCFCHEYAA-BCHFMIIMSA-N
• XLogP: 5.33
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 46191331) is (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1C(=O)Cn1cncn1.

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

The InChIKey is JHNKPSCFCHEYAA-BCHFMIIMSA-N. The full InChI is InChI=1S/C29H25F4N5O3/c30-21-5-9-23(10-6-21)41-24-11-7-22(8-12-24)36-28(40)26-14-19(13-20-3-1-2-4-25(20)29(31,32)33)15-38(26)27(39)16-37-18-34-17-35-37/h1-12,17-19,26H,13-16H2,(H,36,40)/t19-,26+/m1/s1.

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

(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46191331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).