ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate

C28H31F6NO5 — CID 58718558

IUPACethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H31F6NO5/c1-6-38-23(36)12-13-26(20-10-8-7-9-11-20,35-24(37)40-25(3,4)5)17-39-18(2)19-14-21(27(29,30)31)16-22(15-19)28(32,33)34/h7-16,18H,6,17H2,1-5H3,(H,35,37)/b13-12+/t18-,26-/m1/s1
InChIKeyROQLEPURUFCGSG-HKUVGVSUSA-N
MW575.55 g/mol
LogP7.34
Rot. Bonds9

About ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate

ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate (PubChem CID 58718558) has the molecular formula C28H31F6NO5 and a molecular weight of 575.55 g/mol. Its IUPAC name is ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
PubChem CID58718558
Molecular FormulaC28H31F6NO5
Molecular Weight575.55 g/mol
Exact Mass575.21
IUPAC Nameethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H31F6NO5/c1-6-38-23(36)12-13-26(20-10-8-7-9-11-20,35-24(37)40-25(3,4)5)17-39-18(2)19-14-21(27(29,30)31)16-22(15-19)28(32,33)34/h7-16,18H,6,17H2,1-5H3,(H,35,37)/b13-12+/t18-,26-/m1/s1
InChIKeyROQLEPURUFCGSG-HKUVGVSUSA-N
XLogP7.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate 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

1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
CID 163325219
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(1,3-dioxan-2-yl)-2-phenylpent-3-en-2-yl]carbamate
CID 91494089
methyl (5R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(N-sulfanylanilino)hexanoate
CID 162552016
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate;(Z)-but-2-enedioic acid;diiodomethane;iodoform;methane;(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine
CID 159738165
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-methyl-4-phenylpentan-1-ol
CID 23574812
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
ethyl 2-[[[(2S)-1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-phenylmethoxycarbonylamino]methyl]prop-2-enoate
CID 131977544
N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 131977543
ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 45140531

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate (CID 58718558) is ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate is CCOC(=O)/C=C/[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate?
The InChIKey is ROQLEPURUFCGSG-HKUVGVSUSA-N. The full InChI is InChI=1S/C28H31F6NO5/c1-6-38-23(36)12-13-26(20-10-8-7-9-11-20,35-24(37)40-25(3,4)5)17-39-18(2)19-14-21(27(29,30)31)16-22(15-19)28(32,33)34/h7-16,18H,6,17H2,1-5H3,(H,35,37)/b13-12+/t18-,26-/m1/s1.
What are the key properties of ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate?
ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate has a molecular weight of 575.55 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate is sourced from PubChem (CID 58718558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).