tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate

C18H19F7N2O3 — CID 118347426

IUPACtert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate
SMILESC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C18H19F7N2O3/c1-5-6-7-8(26-16(29)30-17(2,3)4)15(28)27-14-12(21)10(19)9(18(23,24)25)11(20)13(14)22/h5-6,8H,7H2,1-4H3,(H,26,29)(H,27,28)/b6-5+/t8-/m0/s1
InChIKeyRMJIPQJUGYBEBW-GJIOHYHPSA-N
MW444.35 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate

tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate (PubChem CID 118347426) has the molecular formula C18H19F7N2O3 and a molecular weight of 444.35 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate
PubChem CID118347426
Molecular FormulaC18H19F7N2O3
Molecular Weight444.35 g/mol
Exact Mass444.13
IUPAC Nametert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate
SMILESC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C18H19F7N2O3/c1-5-6-7-8(26-16(29)30-17(2,3)4)15(28)27-14-12(21)10(19)9(18(23,24)25)11(20)13(14)22/h5-6,8H,7H2,1-4H3,(H,26,29)(H,27,28)/b6-5+/t8-/m0/s1
InChIKeyRMJIPQJUGYBEBW-GJIOHYHPSA-N
XLogP5.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
tert-butyl N-[(E,2R)-1-hydroxyhex-4-en-2-yl]carbamate
CID 97300100
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
tert-butyl N-[3-methyl-1-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]butan-2-yl]carbamate
CID 133388059
5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 90035082
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
CID 130185110
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 72752374
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate (CID 118347426) is tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate is C/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate?
The InChIKey is RMJIPQJUGYBEBW-GJIOHYHPSA-N. The full InChI is InChI=1S/C18H19F7N2O3/c1-5-6-7-8(26-16(29)30-17(2,3)4)15(28)27-14-12(21)10(19)9(18(23,24)25)11(20)13(14)22/h5-6,8H,7H2,1-4H3,(H,26,29)(H,27,28)/b6-5+/t8-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate has a molecular weight of 444.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]hex-4-en-2-yl]carbamate is sourced from PubChem (CID 118347426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).