tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate

C17H23F3N2O5 — CID 55674089

IUPACtert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)CCOCC(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23F3N2O5/c1-16(2,3)27-15(24)22-12-9-11(5-6-13(12)25-4)21-14(23)7-8-26-10-17(18,19)20/h5-6,9H,7-8,10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAGQWIYANPDHTFA-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate

tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate (PubChem CID 55674089) has the molecular formula C17H23F3N2O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
PubChem CID55674089
Molecular FormulaC17H23F3N2O5
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Nametert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)CCOCC(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23F3N2O5/c1-16(2,3)27-15(24)22-12-9-11(5-6-13(12)25-4)21-14(23)7-8-26-10-17(18,19)20/h5-6,9H,7-8,10H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyAGQWIYANPDHTFA-UHFFFAOYSA-N
XLogP3.95
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005070
tert-butyl N-[5-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654801
tert-butyl N-[2-methoxy-5-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]carbamate
CID 55654829
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55655005
tert-butyl N-[5-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654417
tert-butyl N-[2-methoxy-5-[4-(thiophene-2-carbonylamino)butanoylamino]phenyl]carbamate
CID 55654857
tert-butyl N-[5-(1-aminopropan-2-ylamino)-2-methoxyphenyl]carbamate
CID 107239656
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[4-(3-methoxypropanoylamino)phenyl]carbamate
CID 58812989
tert-butyl N-[2-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]carbamate
CID 55654493
tert-butyl N-[5-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654571

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate (CID 55674089) is tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate is COc1ccc(NC(=O)CCOCC(F)(F)F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate?
The InChIKey is AGQWIYANPDHTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5/c1-16(2,3)27-15(24)22-12-9-11(5-6-13(12)25-4)21-14(23)7-8-26-10-17(18,19)20/h5-6,9H,7-8,10H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate?
tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate has a molecular weight of 392.37 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]carbamate is sourced from PubChem (CID 55674089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).