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

C55H58F9I5N2O8 — CID 159738165

IUPACbenzyl 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
SMILESC.C=C[C@@](N)(CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)c1ccccc1.C=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1.IC(I)I.ICI.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H25F6NO3.C20H22F3NO.C4H4O4.CHI3.CH2I2.CH4/c1-3-26(22-12-8-5-9-13-22,35-25(36)37-17-20-10-6-4-7-11-20)18-38-19(2)21-14-23(27(29,30)31)16-24(15-21)28(32,33)34;1-4-19(24,17-8-6-5-7-9-17)13-25-15(3)16-10-14(2)11-18(12-16)20(21,22)23;5-3(6)1-2-4(7)8;2-1(3)4;2-1-3;/h3-16,19H,1,17-18H2,2H3,(H,35,36);4-12,15H,1,13,24H2,2-3H3;1-2H,(H,5,6)(H,7,8);1H;1H2;1H4/b;;2-1-;;;/t19-,26-;15-,19-;;;;/m11..../s1
InChIKeyLGOIHXXGIRZJHU-MCEVBMPRSA-N
MW1680.58 g/mol
LogP17.68
Rot. Bonds17

About 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

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 (PubChem CID 159738165) has the molecular formula C55H58F9I5N2O8 and a molecular weight of 1680.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID159738165
Molecular FormulaC55H58F9I5N2O8
Molecular Weight1680.58 g/mol
Exact Mass1679.93
IUPAC Namebenzyl 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
SMILESC.C=C[C@@](N)(CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)c1ccccc1.C=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1.IC(I)I.ICI.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H25F6NO3.C20H22F3NO.C4H4O4.CHI3.CH2I2.CH4/c1-3-26(22-12-8-5-9-13-22,35-25(36)37-17-20-10-6-4-7-11-20)18-38-19(2)21-14-23(27(29,30)31)16-24(15-21)28(32,33)34;1-4-19(24,17-8-6-5-7-9-17)13-25-15(3)16-10-14(2)11-18(12-16)20(21,22)23;5-3(6)1-2-4(7)8;2-1(3)4;2-1-3;/h3-16,19H,1,17-18H2,2H3,(H,35,36);4-12,15H,1,13,24H2,2-3H3;1-2H,(H,5,6)(H,7,8);1H;1H2;1H4/b;;2-1-;;;/t19-,26-;15-,19-;;;;/m11..../s1
InChIKeyLGOIHXXGIRZJHU-MCEVBMPRSA-N
XLogP17.68
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001680.58
LogP ≤ 517.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
CID 58718558
benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate
CID 159421915
5-[[[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]amino]methyl]-5-ethenylpyrrolidin-2-one
CID 91115593
benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)
CID 159284916
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
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C[C@@](N)(CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)c1ccccc1.C=C[C@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OCc1ccccc1)c1ccccc1.IC(I)I.ICI.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 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?
The InChIKey is LGOIHXXGIRZJHU-MCEVBMPRSA-N. The full InChI is InChI=1S/C28H25F6NO3.C20H22F3NO.C4H4O4.CHI3.CH2I2.CH4/c1-3-26(22-12-8-5-9-13-22,35-25(36)37-17-20-10-6-4-7-11-20)18-38-19(2)21-14-23(27(29,30)31)16-24(15-21)28(32,33)34;1-4-19(24,17-8-6-5-7-9-17)13-25-15(3)16-10-14(2)11-18(12-16)20(21,22)23;5-3(6)1-2-4(7)8;2-1(3)4;2-1-3;/h3-16,19H,1,17-18H2,2H3,(H,35,36);4-12,15H,1,13,24H2,2-3H3;1-2H,(H,5,6)(H,7,8);1H;1H2;1H4/b;;2-1-;;;/t19-,26-;15-,19-;;;;/m11..../s1.
What are the key properties of 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?
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 has a molecular weight of 1680.58 g/mol, XLogP of 17.68, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159738165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).