N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide

C29H24ClF3N4O3 — CID 10175138

IUPACN-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)NCCNc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H24ClF3N4O3/c30-26-14-11-22(18-25(26)29(31,32)33)37-28(39)36-21-9-12-23(13-10-21)40-24-8-4-5-19(17-24)27(38)35-16-15-34-20-6-2-1-3-7-20/h1-14,17-18,34H,15-16H2,(H,35,38)(H2,36,37,39)
InChIKeyISZYDSYJLHHTIK-UHFFFAOYSA-N
MW568.98 g/mol
LogP7.64
Rot. Bonds9

About N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide

N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide (PubChem CID 10175138) has the molecular formula C29H24ClF3N4O3 and a molecular weight of 568.98 g/mol. Its IUPAC name is N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide.

Molecular Properties

Compound NameN-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide
PubChem CID10175138
Molecular FormulaC29H24ClF3N4O3
Molecular Weight568.98 g/mol
Exact Mass568.15
IUPAC NameN-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)NCCNc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H24ClF3N4O3/c30-26-14-11-22(18-25(26)29(31,32)33)37-28(39)36-21-9-12-23(13-10-21)40-24-8-4-5-19(17-24)27(38)35-16-15-34-20-6-2-1-3-7-20/h1-14,17-18,34H,15-16H2,(H,35,38)(H2,36,37,39)
InChIKeyISZYDSYJLHHTIK-UHFFFAOYSA-N
XLogP7.64
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide?
The IUPAC name of N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide (CID 10175138) is N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide.
What is the SMILES notation for N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide?
The canonical SMILES for N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide is O=C(Nc1ccc(Oc2cccc(C(=O)NCCNc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide?
The InChIKey is ISZYDSYJLHHTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N4O3/c30-26-14-11-22(18-25(26)29(31,32)33)37-28(39)36-21-9-12-23(13-10-21)40-24-8-4-5-19(17-24)27(38)35-16-15-34-20-6-2-1-3-7-20/h1-14,17-18,34H,15-16H2,(H,35,38)(H2,36,37,39).
What are the key properties of N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide?
N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide has a molecular weight of 568.98 g/mol, XLogP of 7.64, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]benzamide is sourced from PubChem (CID 10175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).