acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium

C88H88BBrF20N2O10PPd+ — CID 157123406

IUPACacetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium
SMILESCC(=O)O.CC(=O)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(Br)c1)c1ccc(F)c(C(F)(F)F)c1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C2CC2)c1)c1ccc(F)c(C(F)(F)F)c1.O=[Pd].OB(O)C1CC1
InChIInChI=1S/C33H23F10NO2.C30H18BrF10NO2.C20H36OP.C3H7BO2.C2H4O2.O.Pd/c34-23-13-22(14-24(16-23)46-33(42,43)30(37)38)31(17-18-4-2-1-3-5-18,21-9-11-27(35)25(15-21)19-6-7-19)44-29(45)20-8-10-28(36)26(12-20)32(39,40)41;31-23-13-18(7-9-25(23)34)28(15-16-4-2-1-3-5-16,19-11-20(32)14-21(12-19)44-30(40,41)27(35)36)42-26(43)17-6-8-24(33)22(10-17)29(37,38)39;1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;5-4(6)3-1-2-3;1-2(3)4;;/h1-5,8-16,19,30H,6-7,17H2,(H,44,45);1-14,27H,15H2,(H,42,43);18-20H,2-16H2,1H3;3,5-6H,1-2H2;1H3,(H,3,4);;/q;;+1;;;;/t31-;28-;;;;;/m11...../s1
InChIKeyCYYFUMMTTPAYQE-GBWSMHEFSA-N
MW1941.75 g/mol
LogP24.33
Rot. Bonds24

About acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium

acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium (PubChem CID 157123406) has the molecular formula C88H88BBrF20N2O10PPd+ and a molecular weight of 1941.75 g/mol. Its IUPAC name is acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium.

Molecular Properties

Compound Nameacetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium
PubChem CID157123406
Molecular FormulaC88H88BBrF20N2O10PPd+
Molecular Weight1941.75 g/mol
Exact Mass1939.42
IUPAC Nameacetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium
SMILESCC(=O)O.CC(=O)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(Br)c1)c1ccc(F)c(C(F)(F)F)c1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C2CC2)c1)c1ccc(F)c(C(F)(F)F)c1.O=[Pd].OB(O)C1CC1
InChIInChI=1S/C33H23F10NO2.C30H18BrF10NO2.C20H36OP.C3H7BO2.C2H4O2.O.Pd/c34-23-13-22(14-24(16-23)46-33(42,43)30(37)38)31(17-18-4-2-1-3-5-18,21-9-11-27(35)25(15-21)19-6-7-19)44-29(45)20-8-10-28(36)26(12-20)32(39,40)41;31-23-13-18(7-9-25(23)34)28(15-16-4-2-1-3-5-16,19-11-20(32)14-21(12-19)44-30(40,41)27(35)36)42-26(43)17-6-8-24(33)22(10-17)29(37,38)39;1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;5-4(6)3-1-2-3;1-2(3)4;;/h1-5,8-16,19,30H,6-7,17H2,(H,44,45);1-14,27H,15H2,(H,42,43);18-20H,2-16H2,1H3;3,5-6H,1-2H2;1H3,(H,3,4);;/q;;+1;;;;/t31-;28-;;;;;/m11...../s1
InChIKeyCYYFUMMTTPAYQE-GBWSMHEFSA-N
XLogP24.33
TPSA188.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001941.75
LogP ≤ 524.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium?
The IUPAC name of acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium (CID 157123406) is acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium.
What is the SMILES notation for acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium?
The canonical SMILES for acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium is CC(=O)O.CC(=O)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(Br)c1)c1ccc(F)c(C(F)(F)F)c1.O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C2CC2)c1)c1ccc(F)c(C(F)(F)F)c1.O=[Pd].OB(O)C1CC1.
What is the InChIKey of acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium?
The InChIKey is CYYFUMMTTPAYQE-GBWSMHEFSA-N. The full InChI is InChI=1S/C33H23F10NO2.C30H18BrF10NO2.C20H36OP.C3H7BO2.C2H4O2.O.Pd/c34-23-13-22(14-24(16-23)46-33(42,43)30(37)38)31(17-18-4-2-1-3-5-18,21-9-11-27(35)25(15-21)19-6-7-19)44-29(45)20-8-10-28(36)26(12-20)32(39,40)41;31-23-13-18(7-9-25(23)34)28(15-16-4-2-1-3-5-16,19-11-20(32)14-21(12-19)44-30(40,41)27(35)36)42-26(43)17-6-8-24(33)22(10-17)29(37,38)39;1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;5-4(6)3-1-2-3;1-2(3)4;;/h1-5,8-16,19,30H,6-7,17H2,(H,44,45);1-14,27H,15H2,(H,42,43);18-20H,2-16H2,1H3;3,5-6H,1-2H2;1H3,(H,3,4);;/q;;+1;;;;/t31-;28-;;;;;/m11...../s1.
What are the key properties of acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium?
acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium has a molecular weight of 1941.75 g/mol, XLogP of 24.33, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl(tricyclohexyl)phosphanium;N-[(1S)-1-(3-bromo-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;cyclopropylboronic acid;N-[(1R)-1-(3-cyclopropyl-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;oxopalladium is sourced from PubChem (CID 157123406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).