N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen

C23H44F2N4O2 — CID 154670201

IUPACN-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen
SMILESCC.CC(C)C(=O)NC1CCN(C(=O)CN2CCC3(CC2)CN(C(C)C)C3)CC1(F)F.[H][H]
InChIInChI=1S/C21H36F2N4O2.C2H6.H2/c1-15(2)19(29)24-17-5-8-26(14-21(17,22)23)18(28)11-25-9-6-20(7-10-25)12-27(13-20)16(3)4;1-2;/h15-17H,5-14H2,1-4H3,(H,24,29);1-2H3;1H
InChIKeyVKKHHVMCADMQMJ-UHFFFAOYSA-N
MW446.63 g/mol
LogP3.07
Rot. Bonds5

About N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen

N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen (PubChem CID 154670201) has the molecular formula C23H44F2N4O2 and a molecular weight of 446.63 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen
PubChem CID154670201
Molecular FormulaC23H44F2N4O2
Molecular Weight446.63 g/mol
Exact Mass446.34
IUPAC NameN-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen
SMILESCC.CC(C)C(=O)NC1CCN(C(=O)CN2CCC3(CC2)CN(C(C)C)C3)CC1(F)F.[H][H]
InChIInChI=1S/C21H36F2N4O2.C2H6.H2/c1-15(2)19(29)24-17-5-8-26(14-21(17,22)23)18(28)11-25-9-6-20(7-10-25)12-27(13-20)16(3)4;1-2;/h15-17H,5-14H2,1-4H3,(H,24,29);1-2H3;1H
InChIKeyVKKHHVMCADMQMJ-UHFFFAOYSA-N
XLogP3.07
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen?
The IUPAC name of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen (CID 154670201) is N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen.
What is the SMILES notation for N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen?
The canonical SMILES for N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen is CC.CC(C)C(=O)NC1CCN(C(=O)CN2CCC3(CC2)CN(C(C)C)C3)CC1(F)F.[H][H].
What is the InChIKey of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen?
The InChIKey is VKKHHVMCADMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2N4O2.C2H6.H2/c1-15(2)19(29)24-17-5-8-26(14-21(17,22)23)18(28)11-25-9-6-20(7-10-25)12-27(13-20)16(3)4;1-2;/h15-17H,5-14H2,1-4H3,(H,24,29);1-2H3;1H.
What are the key properties of N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen?
N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen has a molecular weight of 446.63 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)acetyl]piperidin-4-yl]-2-methylpropanamide;ethane;molecular hydrogen is sourced from PubChem (CID 154670201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).