N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide

C25H35F4N5O3 — CID 118131579

IUPACN-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCN(CC(O)COc3ccc(C(F)(F)F)cc3)CC2)nn1CF
InChIInChI=1S/C25H35F4N5O3/c1-18(2)11-21-12-20(31-34(21)17-26)13-30-24(36)15-33-9-7-32(8-10-33)14-22(35)16-37-23-5-3-19(4-6-23)25(27,28)29/h3-6,12,18,22,35H,7-11,13-17H2,1-2H3,(H,30,36)
InChIKeyAUJQMQUBTCOZTQ-UHFFFAOYSA-N
MW529.58 g/mol
LogP2.70
Rot. Bonds12

About N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide

N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide (PubChem CID 118131579) has the molecular formula C25H35F4N5O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
PubChem CID118131579
Molecular FormulaC25H35F4N5O3
Molecular Weight529.58 g/mol
Exact Mass529.27
IUPAC NameN-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCN(CC(O)COc3ccc(C(F)(F)F)cc3)CC2)nn1CF
InChIInChI=1S/C25H35F4N5O3/c1-18(2)11-21-12-20(31-34(21)17-26)13-30-24(36)15-33-9-7-32(8-10-33)14-22(35)16-37-23-5-3-19(4-6-23)25(27,28)29/h3-6,12,18,22,35H,7-11,13-17H2,1-2H3,(H,30,36)
InChIKeyAUJQMQUBTCOZTQ-UHFFFAOYSA-N
XLogP2.70
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
CID 118131595
N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
CID 118131581
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278687
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-propylacetamide
CID 32526909
N-benzyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]acetamide
CID 24596406
4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one
CID 159407781
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
2-[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30667725
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
1-[4-[2-hydroxy-3-[3-methyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]prop-1-enoxy]phenoxy]propyl]piperazin-1-yl]butan-2-one;methane;1,2,3-trimethylbenzene
CID 142161743

Frequently Asked Questions

What is the IUPAC name of N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide (CID 118131579) is N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide is CC(C)Cc1cc(CNC(=O)CN2CCN(CC(O)COc3ccc(C(F)(F)F)cc3)CC2)nn1CF.
What is the InChIKey of N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
The InChIKey is AUJQMQUBTCOZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F4N5O3/c1-18(2)11-21-12-20(31-34(21)17-26)13-30-24(36)15-33-9-7-32(8-10-33)14-22(35)16-37-23-5-3-19(4-6-23)25(27,28)29/h3-6,12,18,22,35H,7-11,13-17H2,1-2H3,(H,30,36).
What are the key properties of N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 529.58 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 118131579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).