1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane

C28H59F2N3O — CID 171507310

IUPAC1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane
SMILESCC.CC.CC(C)CCN1CCN(CCC(O)CN2CCC(F)(F)C2)CC1.CCC1(CC)CC1
InChIInChI=1S/C17H33F2N3O.C7H14.2C2H6/c1-15(2)3-6-20-9-11-21(12-10-20)7-4-16(23)13-22-8-5-17(18,19)14-22;1-3-7(4-2)5-6-7;2*1-2/h15-16,23H,3-14H2,1-2H3;3-6H2,1-2H3;2*1-2H3
InChIKeyIZOASJROHLZFST-UHFFFAOYSA-N
MW491.80 g/mol
LogP6.38
Rot. Bonds10

About 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane

1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane (PubChem CID 171507310) has the molecular formula C28H59F2N3O and a molecular weight of 491.80 g/mol. Its IUPAC name is 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane.

Molecular Properties

Compound Name1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane
PubChem CID171507310
Molecular FormulaC28H59F2N3O
Molecular Weight491.80 g/mol
Exact Mass491.46
IUPAC Name1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane
SMILESCC.CC.CC(C)CCN1CCN(CCC(O)CN2CCC(F)(F)C2)CC1.CCC1(CC)CC1
InChIInChI=1S/C17H33F2N3O.C7H14.2C2H6/c1-15(2)3-6-20-9-11-21(12-10-20)7-4-16(23)13-22-8-5-17(18,19)14-22;1-3-7(4-2)5-6-7;2*1-2/h15-16,23H,3-14H2,1-2H3;3-6H2,1-2H3;2*1-2H3
InChIKeyIZOASJROHLZFST-UHFFFAOYSA-N
XLogP6.38
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-difluoropyrrolidin-1-yl)butan-2-ol;ethane
CID 171837241
1-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol
CID 58721625
4,4-difluoro-1-(3-methylbutyl)piperidine
CID 20811830
3,3-difluoro-1-(3-methylbutyl)piperidine
CID 59748001
4,4-diethyl-1-(2-methylpropyl)piperidine;ethane
CID 154670691
4-(4,4-diethylpiperidin-1-yl)butan-2-amine
CID 63160822
1-(2-ethylpentyl)-3,3-difluoropyrrolidine
CID 130419412
(2S)-1-(3,3-difluoropyrrolidin-1-yl)propan-2-amine
CID 131212587
4-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-amine
CID 116991552
(2R)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-ol
CID 130572077
3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
CID 130348172
4-(aminomethyl)-1-(3-methylbutyl)piperidin-4-ol
CID 82282305

Frequently Asked Questions

What is the IUPAC name of 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane?
The IUPAC name of 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane (CID 171507310) is 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane.
What is the SMILES notation for 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane?
The canonical SMILES for 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane is CC.CC.CC(C)CCN1CCN(CCC(O)CN2CCC(F)(F)C2)CC1.CCC1(CC)CC1.
What is the InChIKey of 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane?
The InChIKey is IZOASJROHLZFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F2N3O.C7H14.2C2H6/c1-15(2)3-6-20-9-11-21(12-10-20)7-4-16(23)13-22-8-5-17(18,19)14-22;1-3-7(4-2)5-6-7;2*1-2/h15-16,23H,3-14H2,1-2H3;3-6H2,1-2H3;2*1-2H3.
What are the key properties of 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane?
1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane has a molecular weight of 491.80 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylcyclopropane;1-(3,3-difluoropyrrolidin-1-yl)-4-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol;ethane is sourced from PubChem (CID 171507310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).