tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate

C19H27F3N2O4 — CID 55527464

IUPACtert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(26)23-10-4-5-16(25)24-11-14-6-8-15(9-7-14)12-27-13-19(20,21)22/h6-9H,4-5,10-13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMCDNKUQMISURNW-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.69
Rot. Bonds9

About tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate

tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate (PubChem CID 55527464) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
PubChem CID55527464
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Nametert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(26)23-10-4-5-16(25)24-11-14-6-8-15(9-7-14)12-27-13-19(20,21)22/h6-9H,4-5,10-13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMCDNKUQMISURNW-UHFFFAOYSA-N
XLogP3.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.69
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

tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 41200103
tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
CID 163196886
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
ethyl 4-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111857761
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
2-anilino-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide;hydrochloride
CID 119699219
tert-butyl N-[3-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887353
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
3-[(4-acetylphenyl)sulfonylamino]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 30177375
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate (CID 55527464) is tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
The InChIKey is MCDNKUQMISURNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(26)23-10-4-5-16(25)24-11-14-6-8-15(9-7-14)12-27-13-19(20,21)22/h6-9H,4-5,10-13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate?
tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate has a molecular weight of 404.43 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate is sourced from PubChem (CID 55527464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).