N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen

C36H43F3N4 — CID 177143031

About N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen

N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen (PubChem CID 177143031) has the molecular formula C36H43F3N4 and a molecular weight of 588.76 g/mol. Its IUPAC name is N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen
• PubChem CID: 177143031
• Molecular Formula: C36H43F3N4
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.34
• IUPAC Name: N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen
• SMILES: C=C(C)/N=C(\c1cc(F)cc(F)c1)c1ccc(NC2CCN(/C(=N/c3ccccc3C)C(=C)CC(F)CC)CC2)cc1C.[H][H]
• InChI: InChI=1S/C36H41F3N4.H2/c1-7-28(37)18-26(6)36(42-34-11-9-8-10-24(34)4)43-16-14-31(15-17-43)41-32-12-13-33(25(5)19-32)35(40-23(2)3)27-20-29(38)22-30(39)21-27;/h8-13,19-22,28,31,41H,2,6-7,14-18H2,1,3-5H3;1H/b40-35+,42-36+
• InChIKey: CMJZSKBPLRDIKS-AXFLVVJVSA-N
• XLogP: 9.50
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen?

The IUPAC name of N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen (CID 177143031) is N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen.

What is the SMILES notation for N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen?

The canonical SMILES for N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen is C=C(C)/N=C(\c1cc(F)cc(F)c1)c1ccc(NC2CCN(/C(=N/c3ccccc3C)C(=C)CC(F)CC)CC2)cc1C.[H][H].

What is the InChIKey of N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen?

The InChIKey is CMJZSKBPLRDIKS-AXFLVVJVSA-N. The full InChI is InChI=1S/C36H41F3N4.H2/c1-7-28(37)18-26(6)36(42-34-11-9-8-10-24(34)4)43-16-14-31(15-17-43)41-32-12-13-33(25(5)19-32)35(40-23(2)3)27-20-29(38)22-30(39)21-27;/h8-13,19-22,28,31,41H,2,6-7,14-18H2,1,3-5H3;1H/b40-35+,42-36+;.

What are the key properties of N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen?

N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen has a molecular weight of 588.76 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[C-(3,5-difluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-3-methylphenyl]-1-[C-(4-fluorohex-1-en-2-yl)-N-(2-methylphenyl)carbonimidoyl]piperidin-4-amine;molecular hydrogen is sourced from PubChem (CID 177143031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).