2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane

C40H72F4N6 — CID 162617374

IUPAC2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane
SMILESCC(C)CN1CCC(CN2CCC3(CN(C(C)CC(C)(C)CN4CCC(CN5CCC6(CC5)CN(C(C)C)C6)C(F)(F)C4)C3)C(F)(F)C2)CC1
InChIInChI=1S/C40H72F4N6/c1-31(2)21-45-14-8-34(9-15-45)22-47-19-13-38(40(43,44)30-47)27-50(28-38)33(5)20-36(6,7)24-48-16-10-35(39(41,42)29-48)23-46-17-11-37(12-18-46)25-49(26-37)32(3)4/h31-35H,8-30H2,1-7H3
InChIKeyKCICLYIUWNEQPI-UHFFFAOYSA-N
MW713.05 g/mol
LogP6.57
Rot. Bonds12

About 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane

2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane (PubChem CID 162617374) has the molecular formula C40H72F4N6 and a molecular weight of 713.05 g/mol. Its IUPAC name is 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane
PubChem CID162617374
Molecular FormulaC40H72F4N6
Molecular Weight713.05 g/mol
Exact Mass712.58
IUPAC Name2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane
SMILESCC(C)CN1CCC(CN2CCC3(CN(C(C)CC(C)(C)CN4CCC(CN5CCC6(CC5)CN(C(C)C)C6)C(F)(F)C4)C3)C(F)(F)C2)CC1
InChIInChI=1S/C40H72F4N6/c1-31(2)21-45-14-8-34(9-15-45)22-47-19-13-38(40(43,44)30-47)27-50(28-38)33(5)20-36(6,7)24-48-16-10-35(39(41,42)29-48)23-46-17-11-37(12-18-46)25-49(26-37)32(3)4/h31-35H,8-30H2,1-7H3
InChIKeyKCICLYIUWNEQPI-UHFFFAOYSA-N
XLogP6.57
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.05
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane (CID 162617374) is 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane is CC(C)CN1CCC(CN2CCC3(CN(C(C)CC(C)(C)CN4CCC(CN5CCC6(CC5)CN(C(C)C)C6)C(F)(F)C4)C3)C(F)(F)C2)CC1.
What is the InChIKey of 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
The InChIKey is KCICLYIUWNEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72F4N6/c1-31(2)21-45-14-8-34(9-15-45)22-47-19-13-38(40(43,44)30-47)27-50(28-38)33(5)20-36(6,7)24-48-16-10-35(39(41,42)29-48)23-46-17-11-37(12-18-46)25-49(26-37)32(3)4/h31-35H,8-30H2,1-7H3.
What are the key properties of 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 713.05 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,3-difluoro-4-[(2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidin-1-yl]-4,4-dimethylpentan-2-yl]-5,5-difluoro-7-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 162617374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).