acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane

C31H45F2N2O3P — CID 143455796

About acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane

acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane (PubChem CID 143455796) has the molecular formula C31H45F2N2O3P and a molecular weight of 562.68 g/mol. Its IUPAC name is acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane.

Molecular Properties

• Compound Name: acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane
• PubChem CID: 143455796
• Molecular Formula: C31H45F2N2O3P
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.31
• IUPAC Name: acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane
• SMILES: CC(=O)O.CCC1=NCC(C)=C(C(F)(F)P)N1c1ccc(C)cc1[C@H](C)c1cccc(OC)c1C.CCCC
• InChI: InChI=1S/C25H31F2N2OP.C4H10.C2H4O2/c1-7-23-28-14-16(3)24(25(26,27)31)29(23)21-12-11-15(2)13-20(21)17(4)19-9-8-10-22(30-6)18(19)5;1-3-4-2;1-2(3)4/h8-13,17H,7,14,31H2,1-6H3;3-4H2,1-2H3;1H3,(H,3,4)/t17-;;/m1../s1
• InChIKey: IESWHHQHCABBOM-ZEECNFPPSA-N
• XLogP: 8.73
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
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 acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane?

The IUPAC name of acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane (CID 143455796) is acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane.

What is the SMILES notation for acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane?

The canonical SMILES for acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane is CC(=O)O.CCC1=NCC(C)=C(C(F)(F)P)N1c1ccc(C)cc1[C@H](C)c1cccc(OC)c1C.CCCC.

What is the InChIKey of acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane?

The InChIKey is IESWHHQHCABBOM-ZEECNFPPSA-N. The full InChI is InChI=1S/C25H31F2N2OP.C4H10.C2H4O2/c1-7-23-28-14-16(3)24(25(26,27)31)29(23)21-12-11-15(2)13-20(21)17(4)19-9-8-10-22(30-6)18(19)5;1-3-4-2;1-2(3)4/h8-13,17H,7,14,31H2,1-6H3;3-4H2,1-2H3;1H3,(H,3,4)/t17-;;/m1../s1.

What are the key properties of acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane?

acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane has a molecular weight of 562.68 g/mol, XLogP of 8.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;butane;[[2-ethyl-1-[2-[(1R)-1-(3-methoxy-2-methylphenyl)ethyl]-4-methylphenyl]-5-methyl-4H-pyrimidin-6-yl]-difluoromethyl]phosphane is sourced from PubChem (CID 143455796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).