[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate

C20H21F3N2O3 — CID 165341735

IUPAC[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate
SMILESCCCCN(C)C(=O)Nc1cccc(OC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21F3N2O3/c1-3-4-11-25(2)19(27)24-16-9-6-10-17(13-16)28-18(26)14-7-5-8-15(12-14)20(21,22)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyHJUHRMSTRNVUPO-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.19
Rot. Bonds6

About [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate

[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 165341735) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate
PubChem CID165341735
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate
SMILESCCCCN(C)C(=O)Nc1cccc(OC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21F3N2O3/c1-3-4-11-25(2)19(27)24-16-9-6-10-17(13-16)28-18(26)14-7-5-8-15(12-14)20(21,22)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyHJUHRMSTRNVUPO-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[3-(dibutylcarbamoylamino)phenyl] acetate
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(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
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2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
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methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate (CID 165341735) is [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate is CCCCN(C)C(=O)Nc1cccc(OC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is HJUHRMSTRNVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-3-4-11-25(2)19(27)24-16-9-6-10-17(13-16)28-18(26)14-7-5-8-15(12-14)20(21,22)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27).
What are the key properties of [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate?
[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 394.39 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 165341735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).