4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide

C26H26F5N5O2 — CID 165139598

About 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide

4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139598) has the molecular formula C26H26F5N5O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139598
• Molecular Formula: C26H26F5N5O2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cn2nncc2C(F)(F)F)c2ccccc2)cc1F
• InChI: InChI=1S/C26H26F5N5O2/c1-15(2)19-9-8-17(10-20(19)28)24(16-6-4-3-5-7-16)33-25(38)21-11-18(27)13-35(21)23(37)14-36-22(12-32-34-36)26(29,30)31/h3-10,12,15,18,21,24H,11,13-14H2,1-2H3,(H,33,38)
• InChIKey: NKLXYGRWDALSJM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 165139598) is 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cn2nncc2C(F)(F)F)c2ccccc2)cc1F.

What is the InChIKey of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is NKLXYGRWDALSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N5O2/c1-15(2)19-9-8-17(10-20(19)28)24(16-6-4-3-5-7-16)33-25(38)21-11-18(27)13-35(21)23(37)14-36-22(12-32-34-36)26(29,30)31/h3-10,12,15,18,21,24H,11,13-14H2,1-2H3,(H,33,38).

What are the key properties of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).