benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane

C91H94BrF12N2O11P — CID 159979829

IUPACbenzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane
SMILESBrP(CCC1OCCCO1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@@H](CC[C@@](/C=C\CC1OCCCO1)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)C=CCC(OCCCO)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F6NO4.C33H33F6NO5.C24H26BrO2P/c1-24(26-20-28(33(35,36)37)22-29(21-26)34(38,39)40)15-17-32(27-12-6-3-7-13-27,16-8-14-30-43-18-9-19-44-30)41-31(42)45-23-25-10-4-2-5-11-25;1-23(25-18-27(32(34,35)36)20-28(19-25)33(37,38)39)45-22-31(26-12-6-3-7-13-26)15-8-14-29(43-17-9-16-41)40(31)30(42)44-21-24-10-4-2-5-11-24;25-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-26-18-10-19-27-24/h2-8,10-13,16,20-22,24,30H,9,14-15,17-19,23H2,1H3,(H,41,42);2-8,10-13,15,18-20,23,29,41H,9,14,16-17,21-22H2,1H3;1-9,11-16,24H,10,17-20H2/b16-8-;;/t24-,32+;23-,29?,31-;/m01./s1
InChIKeyOFPPDXWCBIJQCY-PTWCIKMQSA-N
MW1730.61 g/mol
LogP22.14
Rot. Bonds28

About benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane

benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane (PubChem CID 159979829) has the molecular formula C91H94BrF12N2O11P and a molecular weight of 1730.61 g/mol. Its IUPAC name is benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Namebenzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane
PubChem CID159979829
Molecular FormulaC91H94BrF12N2O11P
Molecular Weight1730.61 g/mol
Exact Mass1728.56
IUPAC Namebenzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane
SMILESBrP(CCC1OCCCO1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@@H](CC[C@@](/C=C\CC1OCCCO1)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)C=CCC(OCCCO)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F6NO4.C33H33F6NO5.C24H26BrO2P/c1-24(26-20-28(33(35,36)37)22-29(21-26)34(38,39)40)15-17-32(27-12-6-3-7-13-27,16-8-14-30-43-18-9-19-44-30)41-31(42)45-23-25-10-4-2-5-11-25;1-23(25-18-27(32(34,35)36)20-28(19-25)33(37,38)39)45-22-31(26-12-6-3-7-13-26)15-8-14-29(43-17-9-16-41)40(31)30(42)44-21-24-10-4-2-5-11-24;25-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-26-18-10-19-27-24/h2-8,10-13,16,20-22,24,30H,9,14-15,17-19,23H2,1H3,(H,41,42);2-8,10-13,15,18-20,23,29,41H,9,14,16-17,21-22H2,1H3;1-9,11-16,24H,10,17-20H2/b16-8-;;/t24-,32+;23-,29?,31-;/m01./s1
InChIKeyOFPPDXWCBIJQCY-PTWCIKMQSA-N
XLogP22.14
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.61
LogP ≤ 522.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane?
The IUPAC name of benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane (CID 159979829) is benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane?
The canonical SMILES for benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane is BrP(CCC1OCCCO1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@@H](CC[C@@](/C=C\CC1OCCCO1)(NC(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)C=CCC(OCCCO)N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane?
The InChIKey is OFPPDXWCBIJQCY-PTWCIKMQSA-N. The full InChI is InChI=1S/C34H35F6NO4.C33H33F6NO5.C24H26BrO2P/c1-24(26-20-28(33(35,36)37)22-29(21-26)34(38,39)40)15-17-32(27-12-6-3-7-13-27,16-8-14-30-43-18-9-19-44-30)41-31(42)45-23-25-10-4-2-5-11-25;1-23(25-18-27(32(34,35)36)20-28(19-25)33(37,38)39)45-22-31(26-12-6-3-7-13-26)15-8-14-29(43-17-9-16-41)40(31)30(42)44-21-24-10-4-2-5-11-24;25-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-26-18-10-19-27-24/h2-8,10-13,16,20-22,24,30H,9,14-15,17-19,23H2,1H3,(H,41,42);2-8,10-13,15,18-20,23,29,41H,9,14,16-17,21-22H2,1H3;1-9,11-16,24H,10,17-20H2/b16-8-;;/t24-,32+;23-,29?,31-;/m01./s1.
What are the key properties of benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane?
benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane has a molecular weight of 1730.61 g/mol, XLogP of 22.14, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z,4S,7S)-7-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxan-2-yl)-4-phenyloct-2-en-4-yl]carbamate;benzyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-(3-hydroxypropoxy)-6-phenyl-2,3-dihydropyridine-1-carboxylate;bromo-[2-(1,3-dioxan-2-yl)ethyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 159979829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).