1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen

C31H34F3N5 — CID 177142787

About 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen

1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen (PubChem CID 177142787) has the molecular formula C31H34F3N5 and a molecular weight of 533.64 g/mol. Its IUPAC name is 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen
• PubChem CID: 177142787
• Molecular Formula: C31H34F3N5
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen
• SMILES: C=C(C)/N=C(\c1cccc(F)c1)c1cc(F)c(NC2CCN(c3nc4ccccc4n3C(C)F)CC2)cc1C.[H][H]
• InChI: InChI=1S/C31H32F3N5.H2/c1-19(2)35-30(22-8-7-9-23(33)17-22)25-18-26(34)28(16-20(25)3)36-24-12-14-38(15-13-24)31-37-27-10-5-6-11-29(27)39(31)21(4)32;/h5-11,16-18,21,24,36H,1,12-15H2,2-4H3;1H/b35-30+
• InChIKey: FXLJYUZHCAZLBG-YBVDYEMUSA-N
• XLogP: 7.81
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen?

The IUPAC name of 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen (CID 177142787) is 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen.

What is the SMILES notation for 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen?

The canonical SMILES for 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen is C=C(C)/N=C(\c1cccc(F)c1)c1cc(F)c(NC2CCN(c3nc4ccccc4n3C(C)F)CC2)cc1C.[H][H].

What is the InChIKey of 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen?

The InChIKey is FXLJYUZHCAZLBG-YBVDYEMUSA-N. The full InChI is InChI=1S/C31H32F3N5.H2/c1-19(2)35-30(22-8-7-9-23(33)17-22)25-18-26(34)28(16-20(25)3)36-24-12-14-38(15-13-24)31-37-27-10-5-6-11-29(27)39(31)21(4)32;/h5-11,16-18,21,24,36H,1,12-15H2,2-4H3;1H/b35-30+;.

What are the key properties of 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen?

1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen has a molecular weight of 533.64 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-fluoroethyl)benzimidazol-2-yl]-N-[2-fluoro-4-[C-(3-fluorophenyl)-N-prop-1-en-2-ylcarbonimidoyl]-5-methylphenyl]piperidin-4-amine;molecular hydrogen is sourced from PubChem (CID 177142787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).