tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate

C23H26F3NO3 — CID 123993064

IUPACtert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccccc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO3/c1-22(2,3)30-21(29)27-13-7-12-20(28)19-11-5-4-9-17(19)14-16-8-6-10-18(15-16)23(24,25)26/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,27,29)
InChIKeyIISAKBJZWSXZTM-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.78
Rot. Bonds7

About tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate

tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate (PubChem CID 123993064) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate
PubChem CID123993064
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Nametert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccccc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO3/c1-22(2,3)30-21(29)27-13-7-12-20(28)19-11-5-4-9-17(19)14-16-8-6-10-18(15-16)23(24,25)26/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,27,29)
InChIKeyIISAKBJZWSXZTM-UHFFFAOYSA-N
XLogP5.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707
tert-butyl N-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylethyl]carbamate
CID 84557459
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl] 5-[3-(trifluoromethyl)phenyl]pentanoate
CID 66629338
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate
CID 67157393
tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
CID 55683557
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate (CID 123993064) is tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1ccccc1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate?
The InChIKey is IISAKBJZWSXZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-22(2,3)30-21(29)27-13-7-12-20(28)19-11-5-4-9-17(19)14-16-8-6-10-18(15-16)23(24,25)26/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate?
tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate has a molecular weight of 421.46 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]butyl]carbamate is sourced from PubChem (CID 123993064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).