1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one

C23H42FN3O — CID 176558306

IUPAC1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCCC(C)CN1CC[C@H](N2CCC3(CCN(C(=O)C(C)C)CC3)CC2)[C@H](F)C1
InChIInChI=1S/C23H42FN3O/c1-5-19(4)16-25-11-6-21(20(24)17-25)26-12-7-23(8-13-26)9-14-27(15-10-23)22(28)18(2)3/h18-21H,5-17H2,1-4H3/t19?,20-,21+/m1/s1
InChIKeyYCNDJJCGQMBUBK-JUODMZLFSA-N
MW395.61 g/mol
LogP3.81
Rot. Bonds5

About 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one

1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (PubChem CID 176558306) has the molecular formula C23H42FN3O and a molecular weight of 395.61 g/mol. Its IUPAC name is 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
PubChem CID176558306
Molecular FormulaC23H42FN3O
Molecular Weight395.61 g/mol
Exact Mass395.33
IUPAC Name1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one
SMILESCCC(C)CN1CC[C@H](N2CCC3(CCN(C(=O)C(C)C)CC3)CC2)[C@H](F)C1
InChIInChI=1S/C23H42FN3O/c1-5-19(4)16-25-11-6-21(20(24)17-25)26-12-7-23(8-13-26)9-14-27(15-10-23)22(28)18(2)3/h18-21H,5-17H2,1-4H3/t19?,20-,21+/m1/s1
InChIKeyYCNDJJCGQMBUBK-JUODMZLFSA-N
XLogP3.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[4-(Piperidine-1-carbonyl)-[1,4'-bipiperidin]-1'-YL]pentan-1-one
CID 42693384
N-(3-tert-butyl-1-methylpiperidin-4-yl)-N-(1-ethylpiperidin-4-yl)-2,2,2-trifluoroacetamide
CID 91511901
2,2-Dimethyl-1-[4-[3-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 126750478
[4-(dimethylamino)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;N,1-dimethyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine;ethane
CID 144962761
N-[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]-N,2-dimethylpropanamide
CID 170184764
1-[4-[(4-Fluoro-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 172114702
1-[4-Fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 172114728
1-[4-[1-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethanone;ethane
CID 176558181
1-[4-(5,5-Difluoro-3-propyl-3,9-diazaspiro[5.5]undecan-9-yl)piperidin-1-yl]propan-1-one
CID 176558295
Ethane;1-[4-[(9-ethyl-5,5-difluoro-3,9-diazaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 176558312
Ethane;1-[2-(1-ethyl-3,3-difluoropiperidin-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 176558372
1-[4-[1-(3,3-Difluoro-1-propylpiperidin-4-yl)piperidin-4-yl]piperidin-1-yl]ethanone;ethane
CID 176558387

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one (CID 176558306) is 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is CCC(C)CN1CC[C@H](N2CCC3(CCN(C(=O)C(C)C)CC3)CC2)[C@H](F)C1.
What is the InChIKey of 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
The InChIKey is YCNDJJCGQMBUBK-JUODMZLFSA-N. The full InChI is InChI=1S/C23H42FN3O/c1-5-19(4)16-25-11-6-21(20(24)17-25)26-12-7-23(8-13-26)9-14-27(15-10-23)22(28)18(2)3/h18-21H,5-17H2,1-4H3/t19?,20-,21+/m1/s1.
What are the key properties of 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one?
1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one has a molecular weight of 395.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3R,4S)-3-fluoro-1-(2-methylbutyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176558306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).