3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide

C23H28ClF3N4O4S — CID 18349067

IUPAC3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide
SMILESO=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCNS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C23H28ClF3N4O4S/c24-18-14-17(15-21(16-18)35-13-11-29-19-6-9-28-10-7-19)22(32)31(20-4-1-2-5-20)12-3-8-30-36(33,34)23(25,26)27/h6-7,9-10,14-16,20,30H,1-5,8,11-13H2,(H,28,29)
InChIKeyWAGXPBRUNISKLQ-UHFFFAOYSA-N
MW549.02 g/mol
LogP4.44
Rot. Bonds12

About 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide

3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide (PubChem CID 18349067) has the molecular formula C23H28ClF3N4O4S and a molecular weight of 549.02 g/mol. Its IUPAC name is 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide
PubChem CID18349067
Molecular FormulaC23H28ClF3N4O4S
Molecular Weight549.02 g/mol
Exact Mass548.15
IUPAC Name3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide
SMILESO=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCNS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C23H28ClF3N4O4S/c24-18-14-17(15-21(16-18)35-13-11-29-19-6-9-28-10-7-19)22(32)31(20-4-1-2-5-20)12-3-8-30-36(33,34)23(25,26)27/h6-7,9-10,14-16,20,30H,1-5,8,11-13H2,(H,28,29)
InChIKeyWAGXPBRUNISKLQ-UHFFFAOYSA-N
XLogP4.44
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 18348847
N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349094
3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349034
3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 18348932
3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349030
3-chloro-N-(cyclohexylmethyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 70213710
N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349014
N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349125
3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18348955
3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349019
4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid
CID 18348880

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide?
The IUPAC name of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide (CID 18349067) is 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide.
What is the SMILES notation for 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide?
The canonical SMILES for 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide is O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCNS(=O)(=O)C(F)(F)F)C1CCCC1.
What is the InChIKey of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide?
The InChIKey is WAGXPBRUNISKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N4O4S/c24-18-14-17(15-21(16-18)35-13-11-29-19-6-9-28-10-7-19)22(32)31(20-4-1-2-5-20)12-3-8-30-36(33,34)23(25,26)27/h6-7,9-10,14-16,20,30H,1-5,8,11-13H2,(H,28,29).
What are the key properties of 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide?
3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide has a molecular weight of 549.02 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide is sourced from PubChem (CID 18349067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).