[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone

C21H37F2N3O — CID 176797148

IUPAC[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
SMILESCC(C)C1CCN(C2CCN(C(=O)[C@H]3CCN(C(C)C)C3)CC2(F)F)CC1
InChIInChI=1S/C21H37F2N3O/c1-15(2)17-5-9-24(10-6-17)19-8-12-26(14-21(19,22)23)20(27)18-7-11-25(13-18)16(3)4/h15-19H,5-14H2,1-4H3/t18-,19?/m0/s1
InChIKeyJQNJGVZUQBSVDV-OYKVQYDMSA-N
MW385.54 g/mol
LogP3.32
Rot. Bonds4

About [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone

[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone (PubChem CID 176797148) has the molecular formula C21H37F2N3O and a molecular weight of 385.54 g/mol. Its IUPAC name is [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
PubChem CID176797148
Molecular FormulaC21H37F2N3O
Molecular Weight385.54 g/mol
Exact Mass385.29
IUPAC Name[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
SMILESCC(C)C1CCN(C2CCN(C(=O)[C@H]3CCN(C(C)C)C3)CC2(F)F)CC1
InChIInChI=1S/C21H37F2N3O/c1-15(2)17-5-9-24(10-6-17)19-8-12-26(14-21(19,22)23)20(27)18-7-11-25(13-18)16(3)4/h15-19H,5-14H2,1-4H3/t18-,19?/m0/s1
InChIKeyJQNJGVZUQBSVDV-OYKVQYDMSA-N
XLogP3.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.32
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]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The IUPAC name of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone (CID 176797148) is [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The canonical SMILES for [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone is CC(C)C1CCN(C2CCN(C(=O)[C@H]3CCN(C(C)C)C3)CC2(F)F)CC1.
What is the InChIKey of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The InChIKey is JQNJGVZUQBSVDV-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H37F2N3O/c1-15(2)17-5-9-24(10-6-17)19-8-12-26(14-21(19,22)23)20(27)18-7-11-25(13-18)16(3)4/h15-19H,5-14H2,1-4H3/t18-,19?/m0/s1.
What are the key properties of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone?
[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone has a molecular weight of 385.54 g/mol, XLogP of 3.32, 4 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]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 176797148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).