methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate

C15H19F3N2O4 — CID 87007664

IUPACmethyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O4/c1-23-13(21)8-3-2-4-9-19-14(22)20-11-6-5-7-12(10-11)24-15(16,17)18/h5-7,10H,2-4,8-9H2,1H3,(H2,19,20,22)
InChIKeyJEIOZADDCGZBHJ-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.44
Rot. Bonds8

About methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate

methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate (PubChem CID 87007664) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
PubChem CID87007664
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Namemethyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O4/c1-23-13(21)8-3-2-4-9-19-14(22)20-11-6-5-7-12(10-11)24-15(16,17)18/h5-7,10H,2-4,8-9H2,1H3,(H2,19,20,22)
InChIKeyJEIOZADDCGZBHJ-UHFFFAOYSA-N
XLogP3.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
5-(carbamoylamino)-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 38207270
methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
CID 86914045
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47033484
4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid
CID 88964429
6-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]hexanamide
CID 167849259
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107838256
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate?
The IUPAC name of methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate (CID 87007664) is methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate.
What is the SMILES notation for methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate?
The canonical SMILES for methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate?
The InChIKey is JEIOZADDCGZBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-23-13(21)8-3-2-4-9-19-14(22)20-11-6-5-7-12(10-11)24-15(16,17)18/h5-7,10H,2-4,8-9H2,1H3,(H2,19,20,22).
What are the key properties of methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate?
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate has a molecular weight of 348.32 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate is sourced from PubChem (CID 87007664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).