[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate

C30H41F3N2O3 — CID 91389452

IUPAC[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(C(F)(F)F)c2)OC(C)=O)cc1
InChIInChI=1S/C30H41F3N2O3/c1-3-4-5-6-7-8-9-10-11-12-20-34-29(37)27-18-16-25(17-19-27)22-35(38-24(2)36)23-26-14-13-15-28(21-26)30(31,32)33/h13-19,21H,3-12,20,22-23H2,1-2H3,(H,34,37)
InChIKeyQZFFOXDTYMISCJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.84
Rot. Bonds17

About [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate

[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate (PubChem CID 91389452) has the molecular formula C30H41F3N2O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
PubChem CID91389452
Molecular FormulaC30H41F3N2O3
Molecular Weight534.66 g/mol
Exact Mass534.31
IUPAC Name[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(C(F)(F)F)c2)OC(C)=O)cc1
InChIInChI=1S/C30H41F3N2O3/c1-3-4-5-6-7-8-9-10-11-12-20-34-29(37)27-18-16-25(17-19-27)22-35(38-24(2)36)23-26-14-13-15-28(21-26)30(31,32)33/h13-19,21H,3-12,20,22-23H2,1-2H3,(H,34,37)
InChIKeyQZFFOXDTYMISCJ-UHFFFAOYSA-N
XLogP7.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
CID 91504695
[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate
CID 90774711
[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91200759
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 67186704
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
CID 173223124
[[3-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91182563
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-dodecyl-4-[[[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]methylamino]methyl]benzamide
CID 69292697

Frequently Asked Questions

What is the IUPAC name of [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate?
The IUPAC name of [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate (CID 91389452) is [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(C(F)(F)F)c2)OC(C)=O)cc1.
What is the InChIKey of [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate?
The InChIKey is QZFFOXDTYMISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O3/c1-3-4-5-6-7-8-9-10-11-12-20-34-29(37)27-18-16-25(17-19-27)22-35(38-24(2)36)23-26-14-13-15-28(21-26)30(31,32)33/h13-19,21H,3-12,20,22-23H2,1-2H3,(H,34,37).
What are the key properties of [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate?
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate has a molecular weight of 534.66 g/mol, XLogP of 7.84, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 91389452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).