[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane

C21H39F2N3O — CID 177134924

IUPAC[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane
SMILESCC.CC(C)C1CCN(C2CCN(C(=O)C3CCN(C)C3)CC2(F)F)CC1
InChIInChI=1S/C19H33F2N3O.C2H6/c1-14(2)15-5-9-23(10-6-15)17-7-11-24(13-19(17,20)21)18(25)16-4-8-22(3)12-16;1-2/h14-17H,4-13H2,1-3H3;1-2H3
InChIKeyNSVDGDFTMKDMFD-UHFFFAOYSA-N
MW387.56 g/mol
LogP3.57
Rot. Bonds3

About [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane

[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane (PubChem CID 177134924) has the molecular formula C21H39F2N3O and a molecular weight of 387.56 g/mol. Its IUPAC name is [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane.

Molecular Properties

Compound Name[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane
PubChem CID177134924
Molecular FormulaC21H39F2N3O
Molecular Weight387.56 g/mol
Exact Mass387.31
IUPAC Name[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane
SMILESCC.CC(C)C1CCN(C2CCN(C(=O)C3CCN(C)C3)CC2(F)F)CC1
InChIInChI=1S/C19H33F2N3O.C2H6/c1-14(2)15-5-9-23(10-6-15)17-7-11-24(13-19(17,20)21)18(25)16-4-8-22(3)12-16;1-2/h14-17H,4-13H2,1-3H3;1-2H3
InChIKeyNSVDGDFTMKDMFD-UHFFFAOYSA-N
XLogP3.57
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-Tert-butylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118531418
(1-Methylpiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 118534927
Ethane;2-methyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 145287073
(1-Iodopiperidin-4-yl)-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]methanone
CID 155472459
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
1-[(3R)-3-[(5,5-difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 176558264
Ethane;1-[2-(1-ethyl-3,3-difluoropiperidin-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 176558372
Ethane;1-[8-(1-ethyl-3,3-difluoropiperidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 176558837
1-[3,3-Difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 176559830
[3,3-Difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 176796665
[(4R)-3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 176796831
[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3R)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 176797004

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane?
The IUPAC name of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane (CID 177134924) is [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane.
What is the SMILES notation for [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane?
The canonical SMILES for [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane is CC.CC(C)C1CCN(C2CCN(C(=O)C3CCN(C)C3)CC2(F)F)CC1.
What is the InChIKey of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane?
The InChIKey is NSVDGDFTMKDMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2N3O.C2H6/c1-14(2)15-5-9-23(10-6-15)17-7-11-24(13-19(17,20)21)18(25)16-4-8-22(3)12-16;1-2/h14-17H,4-13H2,1-3H3;1-2H3.
What are the key properties of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane?
[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane has a molecular weight of 387.56 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone;ethane is sourced from PubChem (CID 177134924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).