2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane

C26H29F4N2O4P — CID 177030018

About 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane

2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane (PubChem CID 177030018) has the molecular formula C26H29F4N2O4P and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane.

Molecular Properties

• Compound Name: 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane
• PubChem CID: 177030018
• Molecular Formula: C26H29F4N2O4P
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane
• SMILES: CC.COc1ccnc(Cc2cccc(C)c2)c1C(F)(F)P.O=C(O)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C15H16F2NOP.C9H7F2NO3.C2H6/c1-10-4-3-5-11(8-10)9-12-14(15(16,17)20)13(19-2)6-7-18-12;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14;1-2/h3-8H,9,20H2,1-2H3;1-3H,4H2,(H,12,15)(H,13,14);1-2H3
• InChIKey: QUGNPRHHXKLXQR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane?

The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane (CID 177030018) is 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane.

What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane?

The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane is CC.COc1ccnc(Cc2cccc(C)c2)c1C(F)(F)P.O=C(O)CNC(=O)c1c(F)cccc1F.

What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane?

The InChIKey is QUGNPRHHXKLXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2NOP.C9H7F2NO3.C2H6/c1-10-4-3-5-11(8-10)9-12-14(15(16,17)20)13(19-2)6-7-18-12;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14;1-2/h3-8H,9,20H2,1-2H3;1-3H,4H2,(H,12,15)(H,13,14);1-2H3.

What are the key properties of 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane?

2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane has a molecular weight of 540.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane is sourced from PubChem (CID 177030018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).