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

C27H42F2N4O2 — CID 156730150

IUPACN-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen
SMILESCC.CC(C)(F)CN1CCN(C(=O)N(Cc2ccc(COCN)cc2)c2cccc(CF)c2)CC1.[H][H]
InChIInChI=1S/C25H34F2N4O2.C2H6.H2/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;1-2;/h3-9,14H,10-13,15-19,28H2,1-2H3;1-2H3;1H
InChIKeyMYBXFBBQAXPRAU-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.35
Rot. Bonds9

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

N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen (PubChem CID 156730150) has the molecular formula C27H42F2N4O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen
PubChem CID156730150
Molecular FormulaC27H42F2N4O2
Molecular Weight492.66 g/mol
Exact Mass492.33
IUPAC NameN-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen
SMILESCC.CC(C)(F)CN1CCN(C(=O)N(Cc2ccc(COCN)cc2)c2cccc(CF)c2)CC1.[H][H]
InChIInChI=1S/C25H34F2N4O2.C2H6.H2/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;1-2;/h3-9,14H,10-13,15-19,28H2,1-2H3;1-2H3;1H
InChIKeyMYBXFBBQAXPRAU-UHFFFAOYSA-N
XLogP5.35
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.35
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;ethane;molecular hydrogen?
The IUPAC name of N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen (CID 156730150) is N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen is CC.CC(C)(F)CN1CCN(C(=O)N(Cc2ccc(COCN)cc2)c2cccc(CF)c2)CC1.[H][H].
What is the InChIKey of N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen?
The InChIKey is MYBXFBBQAXPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O2.C2H6.H2/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;1-2;/h3-9,14H,10-13,15-19,28H2,1-2H3;1-2H3;1H.
What are the key properties of N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen?
N-[[4-(aminomethoxymethyl)phenyl]methyl]-N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)piperazine-1-carboxamide;ethane;molecular hydrogen has a molecular weight of 492.66 g/mol, XLogP of 5.35, 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;ethane;molecular hydrogen is sourced from PubChem (CID 156730150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).