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

C26H26F5N5O2 — CID 165139187

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139187) has the molecular formula C26H26F5N5O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139187
• Molecular Formula: C26H26F5N5O2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.20
• IUPAC Name: (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2n[nH]nc2C(F)(F)F)c2ccccc2)cc1F
• InChI: InChI=1S/C26H26F5N5O2/c1-14(2)18-9-8-16(10-19(18)28)23(15-6-4-3-5-7-15)32-25(38)21-11-17(27)13-36(21)22(37)12-20-24(26(29,30)31)34-35-33-20/h3-10,14,17,21,23H,11-13H2,1-2H3,(H,32,38)(H,33,34,35)/t17-,21+,23+/m1/s1
• InChIKey: UZHJOSSGFAZTQZ-FHZYATBESA-N
• XLogP: 4.47
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide (CID 165139187) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2n[nH]nc2C(F)(F)F)c2ccccc2)cc1F.

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

The InChIKey is UZHJOSSGFAZTQZ-FHZYATBESA-N. The full InChI is InChI=1S/C26H26F5N5O2/c1-14(2)18-9-8-16(10-19(18)28)23(15-6-4-3-5-7-15)32-25(38)21-11-17(27)13-36(21)22(37)12-20-24(26(29,30)31)34-35-33-20/h3-10,14,17,21,23H,11-13H2,1-2H3,(H,32,38)(H,33,34,35)/t17-,21+,23+/m1/s1.

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).