(Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine

C34H35FN2O5 — CID 70621235

About (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine

(Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine (PubChem CID 70621235) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine
• PubChem CID: 70621235
• Molecular Formula: C34H35FN2O5
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine
• SMILES: CC(Cc1ccc(OCc2ccccn2)c(F)c1)NCCC(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C30H31FN2O.C4H4O4/c1-23(20-24-15-16-30(29(31)21-24)34-22-27-14-8-9-18-33-27)32-19-17-28(25-10-4-2-5-11-25)26-12-6-3-7-13-26;5-3(6)1-2-4(7)8/h2-16,18,21,23,28,32H,17,19-20,22H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: ZLPYDGAGUIJPMQ-BTJKTKAUSA-N
• XLogP: 6.25
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine?

The IUPAC name of (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine (CID 70621235) is (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine.

What is the SMILES notation for (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine?

The canonical SMILES for (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine is CC(Cc1ccc(OCc2ccccn2)c(F)c1)NCCC(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine?

The InChIKey is ZLPYDGAGUIJPMQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C30H31FN2O.C4H4O4/c1-23(20-24-15-16-30(29(31)21-24)34-22-27-14-8-9-18-33-27)32-19-17-28(25-10-4-2-5-11-25)26-12-6-3-7-13-26;5-3(6)1-2-4(7)8/h2-16,18,21,23,28,32H,17,19-20,22H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine?

(Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine has a molecular weight of 570.66 g/mol, XLogP of 6.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;N-[1-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]propan-2-yl]-3,3-diphenylpropan-1-amine is sourced from PubChem (CID 70621235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).