N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide

C20H22F3N3O3 — CID 166198454

IUPACN,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide
SMILESCN(C)C(=O)CCCNC(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O3/c1-26(2)18(27)8-5-13-24-19(28)25-14-9-11-15(12-10-14)29-17-7-4-3-6-16(17)20(21,22)23/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H2,24,25,28)
InChIKeyCMTLOQWUQRIQOH-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.49
Rot. Bonds7

About N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide

N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide (PubChem CID 166198454) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide
PubChem CID166198454
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC NameN,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide
SMILESCN(C)C(=O)CCCNC(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O3/c1-26(2)18(27)8-5-13-24-19(28)25-14-9-11-15(12-10-14)29-17-7-4-3-6-16(17)20(21,22)23/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H2,24,25,28)
InChIKeyCMTLOQWUQRIQOH-UHFFFAOYSA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzamide
CID 70361958
1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
CID 69190108
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42708779
[4-[3-(dimethylamino)propylcarbamoylamino]phenyl] ethyl carbonate
CID 108865603
N-[4-[4-(2-methoxyphenoxy)anilino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 32765837
1-[4-(difluoromethoxy)phenyl]-3-[2-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 11624959
1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034682
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
1-(4-ethoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883788
1-[3-(4-fluorophenoxy)propyl]-3-(4-pyrimidin-2-yloxyphenyl)urea
CID 86870027

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide?
The IUPAC name of N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide (CID 166198454) is N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide.
What is the SMILES notation for N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide?
The canonical SMILES for N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide is CN(C)C(=O)CCCNC(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide?
The InChIKey is CMTLOQWUQRIQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-26(2)18(27)8-5-13-24-19(28)25-14-9-11-15(12-10-14)29-17-7-4-3-6-16(17)20(21,22)23/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H2,24,25,28).
What are the key properties of N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide?
N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide has a molecular weight of 409.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide is sourced from PubChem (CID 166198454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).