N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)

C101H93F3N2O2P4Pd — CID 173196993

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(CC(C)C)ccc1-c1cccc(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33F3N2O2.4C18H15P.Pd/c1-18(2)9-20-7-8-27(22-5-4-6-24(30)14-22)23(10-20)16-33-17-29(36)28(34-19(3)35)13-21-11-25(31)15-26(32)12-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4-8,10-12,14-15,18,28-29,33,36H,9,13,16-17H2,1-3H3,(H,34,35);4*1-15H;/t28-,29+;;;;;/m0...../s1
InChIKeyFJKUFAVMKDTAGX-SLDKZXGQSA-N
MW1654.18 g/mol
LogP18.94
Rot. Bonds23

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane) (PubChem CID 173196993) has the molecular formula C101H93F3N2O2P4Pd and a molecular weight of 1654.18 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)
PubChem CID173196993
Molecular FormulaC101H93F3N2O2P4Pd
Molecular Weight1654.18 g/mol
Exact Mass1652.52
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(CC(C)C)ccc1-c1cccc(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33F3N2O2.4C18H15P.Pd/c1-18(2)9-20-7-8-27(22-5-4-6-24(30)14-22)23(10-20)16-33-17-29(36)28(34-19(3)35)13-21-11-25(31)15-26(32)12-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4-8,10-12,14-15,18,28-29,33,36H,9,13,16-17H2,1-3H3,(H,34,35);4*1-15H;/t28-,29+;;;;;/m0...../s1
InChIKeyFJKUFAVMKDTAGX-SLDKZXGQSA-N
XLogP18.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001654.18
LogP ≤ 518.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-1-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-2-hydroxypentan-3-yl]acetamide
CID 142874210
N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58909328
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide
CID 68538544
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(3-methyl-1,2-thiazol-5-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11620528
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-[(2-methylpropan-2-yl)oxy]-2-phenylphenyl]methylamino]butan-2-yl]benzamide
CID 69297213
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-pyrrol-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684462
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
CID 157137598
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane) (CID 173196993) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane) is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cc(CC(C)C)ccc1-c1cccc(F)c1.[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 N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
The InChIKey is FJKUFAVMKDTAGX-SLDKZXGQSA-N. The full InChI is InChI=1S/C29H33F3N2O2.4C18H15P.Pd/c1-18(2)9-20-7-8-27(22-5-4-6-24(30)14-22)23(10-20)16-33-17-29(36)28(34-19(3)35)13-21-11-25(31)15-26(32)12-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4-8,10-12,14-15,18,28-29,33,36H,9,13,16-17H2,1-3H3,(H,34,35);4*1-15H;/t28-,29+;;;;;/m0...../s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane)?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1654.18 g/mol, XLogP of 18.94, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 173196993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).