N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide

C25H31F2N3O3 — CID 159503315

IUPACN-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)(F)CN1CCN(C(=O)N(Cc2ccc(C(=O)CO)cc2)c2cccc(CF)c2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-25(2,27)18-28-10-12-29(13-11-28)24(33)30(22-5-3-4-20(14-22)15-26)16-19-6-8-21(9-7-19)23(32)17-31/h3-9,14,31H,10-13,15-18H2,1-2H3
InChIKeyLZQYAAYJAHETAI-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.82
Rot. Bonds8

About N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide

N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 159503315) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID159503315
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC NameN-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)(F)CN1CCN(C(=O)N(Cc2ccc(C(=O)CO)cc2)c2cccc(CF)c2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-25(2,27)18-28-10-12-29(13-11-28)24(33)30(22-5-3-4-20(14-22)15-26)16-19-6-8-21(9-7-19)23(32)17-31/h3-9,14,31H,10-13,15-18H2,1-2H3
InChIKeyLZQYAAYJAHETAI-UHFFFAOYSA-N
XLogP3.82
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
CID 149266683
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
CID 147811359
N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
CID 158407444
4-(4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 167638373
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-(oxan-4-yl)phenyl]morpholine-4-carboxamide
CID 158831966
tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate
CID 160874705
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439
4-ethyl-N-(3-methoxyphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-carboxamide
CID 140894431
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine-4-carboxamide
CID 149142775
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
N,4-diethyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 108988562

Frequently Asked Questions

What is the IUPAC name of N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide (CID 159503315) is N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide is CC(C)(F)CN1CCN(C(=O)N(Cc2ccc(C(=O)CO)cc2)c2cccc(CF)c2)CC1.
What is the InChIKey of N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is LZQYAAYJAHETAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-25(2,27)18-28-10-12-29(13-11-28)24(33)30(22-5-3-4-20(14-22)15-26)16-19-6-8-21(9-7-19)23(32)17-31/h3-9,14,31H,10-13,15-18H2,1-2H3.
What are the key properties of N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide?
N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 159503315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).