N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide

C21H24F3N3O3 — CID 112829565

IUPACN-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O3/c1-2-3-12-25-19(28)16-10-8-15(9-11-16)13-26-20(29)27-14-17-6-4-5-7-18(17)30-21(22,23)24/h4-11H,2-3,12-14H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyCWADPPUCACSJLQ-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.11
Rot. Bonds9

About N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide

N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide (PubChem CID 112829565) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
PubChem CID112829565
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC NameN-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H24F3N3O3/c1-2-3-12-25-19(28)16-10-8-15(9-11-16)13-26-20(29)27-14-17-6-4-5-7-18(17)30-21(22,23)24/h4-11H,2-3,12-14H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyCWADPPUCACSJLQ-UHFFFAOYSA-N
XLogP4.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-propan-2-yloxypropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86925085
N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111848091
4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 162582853
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
CID 69291655
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
1-diethoxyphosphoryl-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3584248
4-(methanesulfonamido)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 41479006
N-[3-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]phenyl]acetamide
CID 86994660
N-ethyl-4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]benzamide
CID 60539441
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 68908807
4-(acetamidomethyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38075934

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide (CID 112829565) is N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide is CCCCNC(=O)c1ccc(CNC(=O)NCc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide?
The InChIKey is CWADPPUCACSJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-2-3-12-25-19(28)16-10-8-15(9-11-16)13-26-20(29)27-14-17-6-4-5-7-18(17)30-21(22,23)24/h4-11H,2-3,12-14H2,1H3,(H,25,28)(H2,26,27,29).
What are the key properties of N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide?
N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide has a molecular weight of 423.44 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide is sourced from PubChem (CID 112829565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).