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

C20H35F2N3O — CID 177134964

IUPAC[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone
SMILESCCN1CC[C@H](C(=O)N2CCC(N3CCC(C(C)C)CC3)C(F)(F)C2)C1
InChIInChI=1S/C20H35F2N3O/c1-4-23-9-5-17(13-23)19(26)25-12-8-18(20(21,22)14-25)24-10-6-16(7-11-24)15(2)3/h15-18H,4-14H2,1-3H3/t17-,18?/m0/s1
InChIKeyBRPLMTVLKDQNMM-ZENAZSQFSA-N
MW371.52 g/mol
LogP2.93
Rot. Bonds4

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

[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone (PubChem CID 177134964) has the molecular formula C20H35F2N3O and a molecular weight of 371.52 g/mol. Its IUPAC name is [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone
PubChem CID177134964
Molecular FormulaC20H35F2N3O
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone
SMILESCCN1CC[C@H](C(=O)N2CCC(N3CCC(C(C)C)CC3)C(F)(F)C2)C1
InChIInChI=1S/C20H35F2N3O/c1-4-23-9-5-17(13-23)19(26)25-12-8-18(20(21,22)14-25)24-10-6-16(7-11-24)15(2)3/h15-18H,4-14H2,1-3H3/t17-,18?/m0/s1
InChIKeyBRPLMTVLKDQNMM-ZENAZSQFSA-N
XLogP2.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.93
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-ethylpyrrolidin-3-yl]methanone?
The IUPAC name of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone (CID 177134964) is [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone?
The canonical SMILES for [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone is CCN1CC[C@H](C(=O)N2CCC(N3CCC(C(C)C)CC3)C(F)(F)C2)C1.
What is the InChIKey of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone?
The InChIKey is BRPLMTVLKDQNMM-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H35F2N3O/c1-4-23-9-5-17(13-23)19(26)25-12-8-18(20(21,22)14-25)24-10-6-16(7-11-24)15(2)3/h15-18H,4-14H2,1-3H3/t17-,18?/m0/s1.
What are the key properties of [3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone?
[3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone has a molecular weight of 371.52 g/mol, XLogP of 2.93, 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-ethylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 177134964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).