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

C25H25F5N6O2 — CID 165140466

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140466) has the molecular formula C25H25F5N6O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-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)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165140466
• Molecular Formula: C25H25F5N6O2
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.20
• IUPAC Name: (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nnnc2C(F)(F)F)c2ccccc2)cc1F
• InChI: InChI=1S/C25H25F5N6O2/c1-14(2)18-9-8-16(10-19(18)27)22(15-6-4-3-5-7-15)31-23(38)20-11-17(26)12-35(20)21(37)13-36-24(25(28,29)30)32-33-34-36/h3-10,14,17,20,22H,11-13H2,1-2H3,(H,31,38)/t17-,20+,22+/m1/s1
• InChIKey: AZUSJXJPXHZNEM-AGHHOFFYSA-N
• XLogP: 3.80
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)tetrazol-1-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)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 165140466) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-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)tetrazol-1-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)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nnnc2C(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)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is AZUSJXJPXHZNEM-AGHHOFFYSA-N. The full InChI is InChI=1S/C25H25F5N6O2/c1-14(2)18-9-8-16(10-19(18)27)22(15-6-4-3-5-7-15)31-23(38)20-11-17(26)12-35(20)21(37)13-36-24(25(28,29)30)32-33-34-36/h3-10,14,17,20,22H,11-13H2,1-2H3,(H,31,38)/t17-,20+,22+/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)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).