N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide

C22H26F3N4O2PS — CID 156754357

About N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide

N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 156754357) has the molecular formula C22H26F3N4O2PS and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 156754357
• Molecular Formula: C22H26F3N4O2PS
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NP)C2(C(F)(F)F)CC2)cc1
• InChI: InChI=1S/C22H26F3N4O2PS/c1-13-17(33-12-27-13)15-6-4-14(5-7-15)11-26-19(30)16-3-2-10-29(16)20(31)18(28-32)21(8-9-21)22(23,24)25/h4-7,12,16,18,28H,2-3,8-11,32H2,1H3,(H,26,30)
• InChIKey: AAWKUYVRDBNUPS-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide (CID 156754357) is N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NP)C2(C(F)(F)F)CC2)cc1.

What is the InChIKey of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is AAWKUYVRDBNUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N4O2PS/c1-13-17(33-12-27-13)15-6-4-14(5-7-15)11-26-19(30)16-3-2-10-29(16)20(31)18(28-32)21(8-9-21)22(23,24)25/h4-7,12,16,18,28H,2-3,8-11,32H2,1H3,(H,26,30).

What are the key properties of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide?

N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156754357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).