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

C25H34F2N4O2 — CID 156730151

IUPACN-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide
SMILESCC(C)(F)CN1CCN(C(=O)N(Cc2ccc(COCN)cc2)c2cccc(CF)c2)CC1
InChIInChI=1S/C25H34F2N4O2/c1-25(2,27)18-29-10-12-30(13-11-29)24(32)31(23-5-3-4-22(14-23)15-26)16-20-6-8-21(9-7-20)17-33-19-28/h3-9,14H,10-13,15-19,28H2,1-2H3
InChIKeyWQAUSFGYKPSRIP-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.08
Rot. Bonds9

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

N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide (PubChem CID 156730151) has the molecular formula C25H34F2N4O2 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide
PubChem CID156730151
Molecular FormulaC25H34F2N4O2
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC NameN-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide
SMILESCC(C)(F)CN1CCN(C(=O)N(Cc2ccc(COCN)cc2)c2cccc(CF)c2)CC1
InChIInChI=1S/C25H34F2N4O2/c1-25(2,27)18-29-10-12-30(13-11-29)24(32)31(23-5-3-4-22(14-23)15-26)16-20-6-8-21(9-7-20)17-33-19-28/h3-9,14H,10-13,15-19,28H2,1-2H3
InChIKeyWQAUSFGYKPSRIP-UHFFFAOYSA-N
XLogP4.08
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide?
The IUPAC name of N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide (CID 156730151) is N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide is CC(C)(F)CN1CCN(C(=O)N(Cc2ccc(COCN)cc2)c2cccc(CF)c2)CC1.
What is the InChIKey of N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide?
The InChIKey is WQAUSFGYKPSRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O2/c1-25(2,27)18-29-10-12-30(13-11-29)24(32)31(23-5-3-4-22(14-23)15-26)16-20-6-8-21(9-7-20)17-33-19-28/h3-9,14H,10-13,15-19,28H2,1-2H3.
What are the key properties of N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide?
N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 156730151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).