4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide

C27H28ClFN4O3 — CID 142012751

IUPAC4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide
SMILESO=C(NC1(C(=O)NCCNc2ccc(F)cc2)CCCCC1)c1ccc(Oc2cncc(Cl)c2)cc1
InChIInChI=1S/C27H28ClFN4O3/c28-20-16-24(18-30-17-20)36-23-10-4-19(5-11-23)25(34)33-27(12-2-1-3-13-27)26(35)32-15-14-31-22-8-6-21(29)7-9-22/h4-11,16-18,31H,1-3,12-15H2,(H,32,35)(H,33,34)
InChIKeyACLJYKQFKSHMCO-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.33
Rot. Bonds9

About 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide

4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide (PubChem CID 142012751) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide
PubChem CID142012751
Molecular FormulaC27H28ClFN4O3
Molecular Weight511.00 g/mol
Exact Mass510.18
IUPAC Name4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide
SMILESO=C(NC1(C(=O)NCCNc2ccc(F)cc2)CCCCC1)c1ccc(Oc2cncc(Cl)c2)cc1
InChIInChI=1S/C27H28ClFN4O3/c28-20-16-24(18-30-17-20)36-23-10-4-19(5-11-23)25(34)33-27(12-2-1-3-13-27)26(35)32-15-14-31-22-8-6-21(29)7-9-22/h4-11,16-18,31H,1-3,12-15H2,(H,32,35)(H,33,34)
InChIKeyACLJYKQFKSHMCO-UHFFFAOYSA-N
XLogP5.33
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide (CID 142012751) is 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide is O=C(NC1(C(=O)NCCNc2ccc(F)cc2)CCCCC1)c1ccc(Oc2cncc(Cl)c2)cc1.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide?
The InChIKey is ACLJYKQFKSHMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c28-20-16-24(18-30-17-20)36-23-10-4-19(5-11-23)25(34)33-27(12-2-1-3-13-27)26(35)32-15-14-31-22-8-6-21(29)7-9-22/h4-11,16-18,31H,1-3,12-15H2,(H,32,35)(H,33,34).
What are the key properties of 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide?
4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide has a molecular weight of 511.00 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)oxy]-N-[1-[2-(4-fluoroanilino)ethylcarbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 142012751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).