2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)

C124H119F6IN8O6P4PdS2 — CID 167556779

IUPAC2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29F3N4O3S.4C18H15P.C15H17F3IN3.C11H13NO3S.Pd/c1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;/h3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3;4*1-15H;1-3,8,10,20-21H,4-7,9H2;1,5-6,8,12H,7H2,2-3H3;
InChIKeyDCOHUTBPPYKFOJ-UHFFFAOYSA-N
MW2352.71 g/mol
LogP23.14
Rot. Bonds26

About 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)

2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) (PubChem CID 167556779) has the molecular formula C124H119F6IN8O6P4PdS2 and a molecular weight of 2352.71 g/mol. Its IUPAC name is 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
PubChem CID167556779
Molecular FormulaC124H119F6IN8O6P4PdS2
Molecular Weight2352.71 g/mol
Exact Mass2350.56
IUPAC Name2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29F3N4O3S.4C18H15P.C15H17F3IN3.C11H13NO3S.Pd/c1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;/h3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3;4*1-15H;1-3,8,10,20-21H,4-7,9H2;1,5-6,8,12H,7H2,2-3H3;
InChIKeyDCOHUTBPPYKFOJ-UHFFFAOYSA-N
XLogP23.14
TPSA168.78 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002352.71
LogP ≤ 523.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) (CID 167556779) is 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) is C#CCNc1ccc(S(C)(=O)=O)cc1OC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
The InChIKey is DCOHUTBPPYKFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S.4C18H15P.C15H17F3IN3.C11H13NO3S.Pd/c1-36-25-16-20(37(2,34)35)8-9-23(25)31-12-4-5-19-15-21-22(32-18-10-13-30-14-11-18)6-3-7-24(21)33(19)17-26(27,28)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;/h3,6-9,15-16,18,30-32H,10-14,17H2,1-2H3;4*1-15H;1-3,8,10,20-21H,4-7,9H2;1,5-6,8,12H,7H2,2-3H3;.
What are the key properties of 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2352.71 g/mol, XLogP of 23.14, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167556779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).