[2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate

C32H34F2N2O6 — CID 177338193

About [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate

[2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 177338193) has the molecular formula C32H34F2N2O6 and a molecular weight of 580.63 g/mol. Its IUPAC name is [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate
• PubChem CID: 177338193
• Molecular Formula: C32H34F2N2O6
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.24
• IUPAC Name: [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc(F)cc2C)c2ccc(F)cc2C)c1OC(=O)C(C)(C)C
• InChI: InChI=1S/C32H34F2N2O6/c1-17-15-21(33)9-11-23(17)26(24-12-10-22(34)16-18(24)2)20(4)41-30(38)19(3)36-29(37)27-28(25(40-8)13-14-35-27)42-31(39)32(5,6)7/h9-16,19H,1-8H3,(H,36,37)/t19-/m0/s1
• InChIKey: AKYUSXUAAJURPK-IBGZPJMESA-N
• XLogP: 6.08
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate (CID 177338193) is [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc(F)cc2C)c2ccc(F)cc2C)c1OC(=O)C(C)(C)C.

What is the InChIKey of [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate?

The InChIKey is AKYUSXUAAJURPK-IBGZPJMESA-N. The full InChI is InChI=1S/C32H34F2N2O6/c1-17-15-21(33)9-11-23(17)26(24-12-10-22(34)16-18(24)2)20(4)41-30(38)19(3)36-29(37)27-28(25(40-8)13-14-35-27)42-31(39)32(5,6)7/h9-16,19H,1-8H3,(H,36,37)/t19-/m0/s1.

What are the key properties of [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate?

[2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 580.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[1,1-bis(4-fluoro-2-methylphenyl)prop-1-en-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177338193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).