1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane

C22H41F2N3O — CID 176558168

IUPAC1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane
SMILESCC.CCCN1CCC2(CCN(CC3CCN(C(=O)CC)C3)CC2)C(F)(F)C1
InChIInChI=1S/C20H35F2N3O.C2H6/c1-3-9-24-13-8-19(20(21,22)16-24)6-11-23(12-7-19)14-17-5-10-25(15-17)18(26)4-2;1-2/h17H,3-16H2,1-2H3;1-2H3
InChIKeySWNCXKNQNWGSJB-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.10
Rot. Bonds5

About 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane

1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane (PubChem CID 176558168) has the molecular formula C22H41F2N3O and a molecular weight of 401.59 g/mol. Its IUPAC name is 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane.

Molecular Properties

Compound Name1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane
PubChem CID176558168
Molecular FormulaC22H41F2N3O
Molecular Weight401.59 g/mol
Exact Mass401.32
IUPAC Name1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane
SMILESCC.CCCN1CCC2(CCN(CC3CCN(C(=O)CC)C3)CC2)C(F)(F)C1
InChIInChI=1S/C20H35F2N3O.C2H6/c1-3-9-24-13-8-19(20(21,22)16-24)6-11-23(12-7-19)14-17-5-10-25(15-17)18(26)4-2;1-2/h17H,3-16H2,1-2H3;1-2H3
InChIKeySWNCXKNQNWGSJB-UHFFFAOYSA-N
XLogP4.10
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane?
The IUPAC name of 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane (CID 176558168) is 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane.
What is the SMILES notation for 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane?
The canonical SMILES for 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane is CC.CCCN1CCC2(CCN(CC3CCN(C(=O)CC)C3)CC2)C(F)(F)C1.
What is the InChIKey of 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane?
The InChIKey is SWNCXKNQNWGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F2N3O.C2H6/c1-3-9-24-13-8-19(20(21,22)16-24)6-11-23(12-7-19)14-17-5-10-25(15-17)18(26)4-2;1-2/h17H,3-16H2,1-2H3;1-2H3.
What are the key properties of 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane?
1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane has a molecular weight of 401.59 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]propan-1-one;ethane is sourced from PubChem (CID 176558168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).