(3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide

C25H33FN2O — CID 137436065

IUPAC(3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide
SMILESCCCC12CC3CC(C(=O)/N=C4\CCNC[C@@H]4F)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H33FN2O/c1-2-9-23-11-18-12-24(15-23,19-6-4-3-5-7-19)17-25(13-18,16-23)22(29)28-21-8-10-27-14-20(21)26/h3-7,18,20,27H,2,8-17H2,1H3/b28-21+/t18?,20-,23?,24+,25?/m0/s1
InChIKeyFWUJWILGIMPENS-DOPLJJQBSA-N
MW396.55 g/mol
LogP4.99
Rot. Bonds4

About (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide

(3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide (PubChem CID 137436065) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide
PubChem CID137436065
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name(3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide
SMILESCCCC12CC3CC(C(=O)/N=C4\CCNC[C@@H]4F)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C25H33FN2O/c1-2-9-23-11-18-12-24(15-23,19-6-4-3-5-7-19)17-25(13-18,16-23)22(29)28-21-8-10-27-14-20(21)26/h3-7,18,20,27H,2,8-17H2,1H3/b28-21+/t18?,20-,23?,24+,25?/m0/s1
InChIKeyFWUJWILGIMPENS-DOPLJJQBSA-N
XLogP4.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435995
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
2-(3,3-dimethylpiperidin-4-yl)-1-[(3S,5R)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
CID 157474360
(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 142519906
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 159804017
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
CID 175634227
6-ethyl-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxamide;molecular hydrogen
CID 142519943
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 158704968
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide?
The IUPAC name of (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide (CID 137436065) is (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide is CCCC12CC3CC(C(=O)/N=C4\CCNC[C@@H]4F)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide?
The InChIKey is FWUJWILGIMPENS-DOPLJJQBSA-N. The full InChI is InChI=1S/C25H33FN2O/c1-2-9-23-11-18-12-24(15-23,19-6-4-3-5-7-19)17-25(13-18,16-23)22(29)28-21-8-10-27-14-20(21)26/h3-7,18,20,27H,2,8-17H2,1H3/b28-21+/t18?,20-,23?,24+,25?/m0/s1.
What are the key properties of (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide?
(3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide has a molecular weight of 396.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide is sourced from PubChem (CID 137436065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).