2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone

C27H38FNO — CID 157474360

IUPAC2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
SMILESCC1(C)CNCCC1CC(=O)C12CC3C[C@@](CCF)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H38FNO/c1-24(2)19-29-11-8-22(24)12-23(30)27-15-20-13-25(17-27,9-10-28)16-26(14-20,18-27)21-6-4-3-5-7-21/h3-7,20,22,29H,8-19H2,1-2H3/t20?,22?,25-,26-,27?/m1/s1
InChIKeyLXXDWUVPGYSTCU-CFFSKQGYSA-N
MW411.61 g/mol
LogP5.85
Rot. Bonds6

About 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone

2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone (PubChem CID 157474360) has the molecular formula C27H38FNO and a molecular weight of 411.61 g/mol. Its IUPAC name is 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone.

Molecular Properties

Compound Name2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
PubChem CID157474360
Molecular FormulaC27H38FNO
Molecular Weight411.61 g/mol
Exact Mass411.29
IUPAC Name2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
SMILESCC1(C)CNCCC1CC(=O)C12CC3C[C@@](CCF)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H38FNO/c1-24(2)19-29-11-8-22(24)12-23(30)27-15-20-13-25(17-27,9-10-28)16-26(14-20,18-27)21-6-4-3-5-7-21/h3-7,20,22,29H,8-19H2,1-2H3/t20?,22?,25-,26-,27?/m1/s1
InChIKeyLXXDWUVPGYSTCU-CFFSKQGYSA-N
XLogP5.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157063034
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 142519906
(4-amino-3,3-dimethylpiperidin-1-yl)-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methanone;(4-amino-3-methylpiperidin-1-yl)-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methanone;1-[(3S,5R)-3-(2-chloroethyl)-5-phenyl-1-adamantyl]-2-(3,3-difluoropiperidin-4-yl)ethanone;2-(3,3-difluoropiperidin-4-yl)-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-(3,3-difluoropiperidin-4-yl)-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-(3,3-difluoropiperidin-4-yl)-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone
CID 161495277
1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]-2-[(2R,4R)-2-methylpiperidin-4-yl]ethanone
CID 162166713
1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
CID 159784980

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
The IUPAC name of 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone (CID 157474360) is 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone.
What is the SMILES notation for 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
The canonical SMILES for 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone is CC1(C)CNCCC1CC(=O)C12CC3C[C@@](CCF)(C1)C[C@](c1ccccc1)(C3)C2.
What is the InChIKey of 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
The InChIKey is LXXDWUVPGYSTCU-CFFSKQGYSA-N. The full InChI is InChI=1S/C27H38FNO/c1-24(2)19-29-11-8-22(24)12-23(30)27-15-20-13-25(17-27,9-10-28)16-26(14-20,18-27)21-6-4-3-5-7-21/h3-7,20,22,29H,8-19H2,1-2H3/t20?,22?,25-,26-,27?/m1/s1.
What are the key properties of 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone has a molecular weight of 411.61 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone is sourced from PubChem (CID 157474360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).