(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide

C23H29FN2O — CID 137435995

IUPAC(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)/N=C4\CCNC[C@@H]4F)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C23H29FN2O/c1-21-9-16-10-22(13-21,17-5-3-2-4-6-17)15-23(11-16,14-21)20(27)26-19-7-8-25-12-18(19)24/h2-6,16,18,25H,7-15H2,1H3/b26-19+/t16?,18-,21+,22+,23?/m0/s1
InChIKeyGFPLPMONPCWBRT-IACRDDCPSA-N
MW368.50 g/mol
LogP4.21
Rot. Bonds2

About (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide

(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide (PubChem CID 137435995) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide
PubChem CID137435995
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)/N=C4\CCNC[C@@H]4F)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C23H29FN2O/c1-21-9-16-10-22(13-21,17-5-3-2-4-6-17)15-23(11-16,14-21)20(27)26-19-7-8-25-12-18(19)24/h2-6,16,18,25H,7-15H2,1H3/b26-19+/t16?,18-,21+,22+,23?/m0/s1
InChIKeyGFPLPMONPCWBRT-IACRDDCPSA-N
XLogP4.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.21
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)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-phenyl-5-propyladamantane-1-carboxamide
CID 137436065
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
(3S,5S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 142520085
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
N-[(3-hydroxyazetidin-3-yl)methyl]-3-methyl-5-phenyladamantane-1-carboxamide
CID 130269312
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]-2-[(2S,4S)-2-methylpiperidin-4-yl]ethanone
CID 159784980
1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]-2-[(2R,4R)-2-methylpiperidin-4-yl]ethanone
CID 162166713
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432372

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide?
The IUPAC name of (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide (CID 137435995) is (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide is C[C@]12CC3CC(C(=O)/N=C4\CCNC[C@@H]4F)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide?
The InChIKey is GFPLPMONPCWBRT-IACRDDCPSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-21-9-16-10-22(13-21,17-5-3-2-4-6-17)15-23(11-16,14-21)20(27)26-19-7-8-25-12-18(19)24/h2-6,16,18,25H,7-15H2,1H3/b26-19+/t16?,18-,21+,22+,23?/m0/s1.
What are the key properties of (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide?
(3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[(3S)-3-fluoropiperidin-4-ylidene]-3-methyl-5-phenyladamantane-1-carboxamide is sourced from PubChem (CID 137435995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).