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

C21H38FN3O — CID 176558722

IUPAC1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CCN([C@@H]1CCN(CC(C)C)C[C@@H]1F)CC2
InChIInChI=1S/C21H38FN3O/c1-4-20(26)25-13-8-21(9-14-25)6-11-24(12-7-21)19-5-10-23(15-17(2)3)16-18(19)22/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyNJYHFKIMJWPFON-RBUKOAKNSA-N
MW367.55 g/mol
LogP3.17
Rot. Bonds4

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

1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (PubChem CID 176558722) has the molecular formula C21H38FN3O and a molecular weight of 367.55 g/mol. Its IUPAC name is 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
PubChem CID176558722
Molecular FormulaC21H38FN3O
Molecular Weight367.55 g/mol
Exact Mass367.30
IUPAC Name1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CCN([C@@H]1CCN(CC(C)C)C[C@@H]1F)CC2
InChIInChI=1S/C21H38FN3O/c1-4-20(26)25-13-8-21(9-14-25)6-11-24(12-7-21)19-5-10-23(15-17(2)3)16-18(19)22/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyNJYHFKIMJWPFON-RBUKOAKNSA-N
XLogP3.17
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?
The IUPAC name of 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (CID 176558722) is 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one.
What is the SMILES notation for 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?
The canonical SMILES for 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is CCC(=O)N1CCC2(CC1)CCN([C@@H]1CCN(CC(C)C)C[C@@H]1F)CC2.
What is the InChIKey of 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?
The InChIKey is NJYHFKIMJWPFON-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H38FN3O/c1-4-20(26)25-13-8-21(9-14-25)6-11-24(12-7-21)19-5-10-23(15-17(2)3)16-18(19)22/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?
1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one has a molecular weight of 367.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3S,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is sourced from PubChem (CID 176558722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).