3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide

C27H27F3N4O6 — CID 163918081

IUPAC3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(CNC(=O)Nc3cc(C)c(O)cc3OCCNC(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N4O6/c1-16-12-21(23(14-22(16)35)39-11-10-32-25(37)27(28,29)30)34-26(38)33-15-17-6-8-19(9-7-17)40-20-5-3-4-18(13-20)24(36)31-2/h3-9,12-14,35H,10-11,15H2,1-2H3,(H,31,36)(H,32,37)(H2,33,34,38)
InChIKeyQYAIRPRNGNGGBK-UHFFFAOYSA-N
MW560.53 g/mol
LogP4.23
Rot. Bonds10

About 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide

3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide (PubChem CID 163918081) has the molecular formula C27H27F3N4O6 and a molecular weight of 560.53 g/mol. Its IUPAC name is 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide
PubChem CID163918081
Molecular FormulaC27H27F3N4O6
Molecular Weight560.53 g/mol
Exact Mass560.19
IUPAC Name3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(CNC(=O)Nc3cc(C)c(O)cc3OCCNC(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N4O6/c1-16-12-21(23(14-22(16)35)39-11-10-32-25(37)27(28,29)30)34-26(38)33-15-17-6-8-19(9-7-17)40-20-5-3-4-18(13-20)24(36)31-2/h3-9,12-14,35H,10-11,15H2,1-2H3,(H,31,36)(H,32,37)(H2,33,34,38)
InChIKeyQYAIRPRNGNGGBK-UHFFFAOYSA-N
XLogP4.23
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 118301619
4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293269
N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 142886664
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021
4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044140
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
3-[[4-[[[2-butyl-4-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]-N-methylbenzamide
CID 118301601
[4-[3-[(4-methoxyphenyl)methylcarbamoyl]phenoxy]-2-methylphenyl] acetate
CID 91183300
N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111870848
N-methyl-3-(2-methylphenoxy)benzamide
CID 143860787
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide?
The IUPAC name of 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide (CID 163918081) is 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide is CNC(=O)c1cccc(Oc2ccc(CNC(=O)Nc3cc(C)c(O)cc3OCCNC(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide?
The InChIKey is QYAIRPRNGNGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O6/c1-16-12-21(23(14-22(16)35)39-11-10-32-25(37)27(28,29)30)34-26(38)33-15-17-6-8-19(9-7-17)40-20-5-3-4-18(13-20)24(36)31-2/h3-9,12-14,35H,10-11,15H2,1-2H3,(H,31,36)(H,32,37)(H2,33,34,38).
What are the key properties of 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide?
3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide has a molecular weight of 560.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[4-hydroxy-5-methyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 163918081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).