[4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone

C59H63ClF2N8O2S2 — CID 163435629

About [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone

[4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone (PubChem CID 163435629) has the molecular formula C59H63ClF2N8O2S2 and a molecular weight of 1053.79 g/mol. Its IUPAC name is [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone.

Molecular Properties

• Compound Name: [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone
• PubChem CID: 163435629
• Molecular Formula: C59H63ClF2N8O2S2
• Molecular Weight: 1053.79 g/mol
• Exact Mass: 1052.42
• IUPAC Name: [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone
• SMILES: C/C=S(\Nc1ccc(C(=O)N2CCN(CC3CCCC(c4ccnc5c(/S(=C/C)Nc6ccc(C(=O)N7CCN(Cc8ccc(F)c(Cl)c8)CC7)cc6F)cccc45)C3)CC2)cc1C)c1cccc2cccnc12
• InChI: InChI=1S/C59H63ClF2N8O2S2/c1-4-73(54-15-7-11-43-13-9-24-63-56(43)54)65-52-21-18-45(34-40(52)3)58(71)69-30-26-67(27-31-69)38-41-10-6-12-44(35-41)47-23-25-64-57-48(47)14-8-16-55(57)74(5-2)66-53-22-19-46(37-51(53)62)59(72)70-32-28-68(29-33-70)39-42-17-20-50(61)49(60)36-42/h4-5,7-9,11,13-25,34,36-37,41,44,65-66H,6,10,12,26-33,35,38-39H2,1-3H3
• InChIKey: AUGBYXZBAWWDAM-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.79
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone?

The IUPAC name of [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone (CID 163435629) is [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone.

What is the SMILES notation for [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone?

The canonical SMILES for [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone is C/C=S(\Nc1ccc(C(=O)N2CCN(CC3CCCC(c4ccnc5c(/S(=C/C)Nc6ccc(C(=O)N7CCN(Cc8ccc(F)c(Cl)c8)CC7)cc6F)cccc45)C3)CC2)cc1C)c1cccc2cccnc12.

What is the InChIKey of [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone?

The InChIKey is AUGBYXZBAWWDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63ClF2N8O2S2/c1-4-73(54-15-7-11-43-13-9-24-63-56(43)54)65-52-21-18-45(34-40(52)3)58(71)69-30-26-67(27-31-69)38-41-10-6-12-44(35-41)47-23-25-64-57-48(47)14-8-16-55(57)74(5-2)66-53-22-19-46(37-51(53)62)59(72)70-32-28-68(29-33-70)39-42-17-20-50(61)49(60)36-42/h4-5,7-9,11,13-25,34,36-37,41,44,65-66H,6,10,12,26-33,35,38-39H2,1-3H3.

What are the key properties of [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone?

[4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone has a molecular weight of 1053.79 g/mol, XLogP of 12.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[8-[(Z)-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluoroanilino]-ethylidene-λ4-sulfanyl]quinolin-4-yl]cyclohexyl]methyl]piperazin-1-yl]-[4-[[(Z)-ethylidene(quinolin-8-yl)-λ4-sulfanyl]amino]-3-methylphenyl]methanone is sourced from PubChem (CID 163435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).