4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide

C51H60FN5O8 — CID 166949931

IUPAC4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide
SMILESCC(C)COCCOc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NC4CCC(C(=O)Nc5cnc6ccccc6c5)CC4)cc3OCC(C)C)cc2OCC(C)C)ccc1F
InChIInChI=1S/C51H60FN5O8/c1-31(2)28-62-21-22-63-45-24-36(13-18-41(45)52)50(60)56-44-20-15-38(26-47(44)65-30-33(5)6)51(61)57-43-19-14-37(25-46(43)64-29-32(3)4)49(59)54-39-16-11-34(12-17-39)48(58)55-40-23-35-9-7-8-10-42(35)53-27-40/h7-10,13-15,18-20,23-27,31-34,39H,11-12,16-17,21-22,28-30H2,1-6H3,(H,54,59)(H,55,58)(H,56,60)(H,57,61)
InChIKeyGEJRUUUVIZUGPG-UHFFFAOYSA-N
MW890.07 g/mol
LogP9.93
Rot. Bonds20

About 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide

4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide (PubChem CID 166949931) has the molecular formula C51H60FN5O8 and a molecular weight of 890.07 g/mol. Its IUPAC name is 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide
PubChem CID166949931
Molecular FormulaC51H60FN5O8
Molecular Weight890.07 g/mol
Exact Mass889.44
IUPAC Name4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide
SMILESCC(C)COCCOc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NC4CCC(C(=O)Nc5cnc6ccccc6c5)CC4)cc3OCC(C)C)cc2OCC(C)C)ccc1F
InChIInChI=1S/C51H60FN5O8/c1-31(2)28-62-21-22-63-45-24-36(13-18-41(45)52)50(60)56-44-20-15-38(26-47(44)65-30-33(5)6)51(61)57-43-19-14-37(25-46(43)64-29-32(3)4)49(59)54-39-16-11-34(12-17-39)48(58)55-40-23-35-9-7-8-10-42(35)53-27-40/h7-10,13-15,18-20,23-27,31-34,39H,11-12,16-17,21-22,28-30H2,1-6H3,(H,54,59)(H,55,58)(H,56,60)(H,57,61)
InChIKeyGEJRUUUVIZUGPG-UHFFFAOYSA-N
XLogP9.93
TPSA166.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.07
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide (CID 166949931) is 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide is CC(C)COCCOc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NC4CCC(C(=O)Nc5cnc6ccccc6c5)CC4)cc3OCC(C)C)cc2OCC(C)C)ccc1F.
What is the InChIKey of 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is GEJRUUUVIZUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60FN5O8/c1-31(2)28-62-21-22-63-45-24-36(13-18-41(45)52)50(60)56-44-20-15-38(26-47(44)65-30-33(5)6)51(61)57-43-19-14-37(25-46(43)64-29-32(3)4)49(59)54-39-16-11-34(12-17-39)48(58)55-40-23-35-9-7-8-10-42(35)53-27-40/h7-10,13-15,18-20,23-27,31-34,39H,11-12,16-17,21-22,28-30H2,1-6H3,(H,54,59)(H,55,58)(H,56,60)(H,57,61).
What are the key properties of 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide?
4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 890.07 g/mol, XLogP of 9.93, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-fluoro-3-[2-(2-methylpropoxy)ethoxy]benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)-N-[4-(quinolin-3-ylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 166949931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).