N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide

C28H40F2N4O2 — CID 68538544

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C28H40F2N4O2/c1-19(2)11-21-5-6-27(34-9-7-33(4)8-10-34)23(12-21)17-31-18-28(36)26(32-20(3)35)15-22-13-24(29)16-25(30)14-22/h5-6,12-14,16,19,26,28,31,36H,7-11,15,17-18H2,1-4H3,(H,32,35)
InChIKeySTIZOSVVIKQECX-UHFFFAOYSA-N
MW502.65 g/mol
LogP3.11
Rot. Bonds11

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide (PubChem CID 68538544) has the molecular formula C28H40F2N4O2 and a molecular weight of 502.65 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide
PubChem CID68538544
Molecular FormulaC28H40F2N4O2
Molecular Weight502.65 g/mol
Exact Mass502.31
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)C)ccc1N1CCN(C)CC1
InChIInChI=1S/C28H40F2N4O2/c1-19(2)11-21-5-6-27(34-9-7-33(4)8-10-34)23(12-21)17-31-18-28(36)26(32-20(3)35)15-22-13-24(29)16-25(30)14-22/h5-6,12-14,16,19,26,28,31,36H,7-11,15,17-18H2,1-4H3,(H,32,35)
InChIKeySTIZOSVVIKQECX-UHFFFAOYSA-N
XLogP3.11
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(2S,3S)-4-[[(4S)-1-(cyanomethyl)-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87535647
N-[(2R,3S)-1-[[2-(3-fluorophenyl)-5-(2-methylpropyl)phenyl]methylamino]-2-hydroxypentan-3-yl]acetamide
CID 142874210
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
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)-4-[[2-(2,2-dimethylpropyl)-5-pyrrol-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684462
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-[[(4S)-6-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]butan-2-yl]acetamide
CID 68536139
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68534506
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide (CID 68538544) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)C)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide?
The InChIKey is STIZOSVVIKQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N4O2/c1-19(2)11-21-5-6-27(34-9-7-33(4)8-10-34)23(12-21)17-31-18-28(36)26(32-20(3)35)15-22-13-24(29)16-25(30)14-22/h5-6,12-14,16,19,26,28,31,36H,7-11,15,17-18H2,1-4H3,(H,32,35).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide has a molecular weight of 502.65 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide is sourced from PubChem (CID 68538544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).