N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide

C22H25F3N5O2P — CID 146577185

About N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide

N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide (PubChem CID 146577185) has the molecular formula C22H25F3N5O2P and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
• PubChem CID: 146577185
• Molecular Formula: C22H25F3N5O2P
• Molecular Weight: 479.44 g/mol
• Exact Mass: 479.17
• IUPAC Name: N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
• SMILES: CCN(C(=O)c1ccc(C)c(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(F)(F)P)cc1F
• InChI: InChI=1S/C22H25F3N5O2P/c1-5-29(14(3)12-32-20-18(23)10-16(11-26-20)22(24,25)33)21(31)17-7-6-13(2)15(4)19(17)30-27-8-9-28-30/h6-11,14H,5,12,33H2,1-4H3/t14-/m0/s1
• InChIKey: QRFJPNOYPLBJMH-AWEZNQCLSA-N
• XLogP: 4.27
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide?

The IUPAC name of N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide (CID 146577185) is N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1ccc(C)c(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(F)(F)P)cc1F.

What is the InChIKey of N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide?

The InChIKey is QRFJPNOYPLBJMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25F3N5O2P/c1-5-29(14(3)12-32-20-18(23)10-16(11-26-20)22(24,25)33)21(31)17-7-6-13(2)15(4)19(17)30-27-8-9-28-30/h6-11,14H,5,12,33H2,1-4H3/t14-/m0/s1.

What are the key properties of N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide?

N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide has a molecular weight of 479.44 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 146577185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).