(3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide

C25H36F2N2O — CID 175634255

IUPAC(3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
SMILESC=C(/C=C\C=C/C)[C@]12CC3CC(C(=O)NC4CCNCC4(F)F)(C[C@](CC)(C3)C1)C2
InChIInChI=1S/C25H36F2N2O/c1-4-6-7-8-18(3)23-12-19-11-22(5-2,14-23)15-24(13-19,16-23)21(30)29-20-9-10-28-17-25(20,26)27/h4,6-8,19-20,28H,3,5,9-17H2,1-2H3,(H,29,30)/b6-4-,8-7-/t19?,20?,22-,23-,24?/m1/s1
InChIKeyQAOHMEDBZHHDCM-QDBULLASSA-N
MW418.57 g/mol
LogP5.16
Rot. Bonds6

About (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide

(3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide (PubChem CID 175634255) has the molecular formula C25H36F2N2O and a molecular weight of 418.57 g/mol. Its IUPAC name is (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
PubChem CID175634255
Molecular FormulaC25H36F2N2O
Molecular Weight418.57 g/mol
Exact Mass418.28
IUPAC Name(3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
SMILESC=C(/C=C\C=C/C)[C@]12CC3CC(C(=O)NC4CCNCC4(F)F)(C[C@](CC)(C3)C1)C2
InChIInChI=1S/C25H36F2N2O/c1-4-6-7-8-18(3)23-12-19-11-22(5-2,14-23)15-24(13-19,16-23)21(30)29-20-9-10-28-17-25(20,26)27/h4,6-8,19-20,28H,3,5,9-17H2,1-2H3,(H,29,30)/b6-4-,8-7-/t19?,20?,22-,23-,24?/m1/s1
InChIKeyQAOHMEDBZHHDCM-QDBULLASSA-N
XLogP5.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,7R)-3-(2-chloroethyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide
CID 175634096
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
(3R,5R)-N-(3,3-dimethylpiperidin-4-yl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137436163
(3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
CID 162611286
ethane;(5Z,7Z)-4-methylidenenona-5,7-dien-3-one
CID 177053569
N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;fluoroethane
CID 142520005
3,5-dimethyl-N-pyrrolidin-3-yladamantane-1-carboxamide
CID 79997798
1,3,5-triethyladamantane
CID 21415733
N-(3,3-difluoropiperidin-4-yl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide;ethane
CID 142519896
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
CID 137436279
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
The IUPAC name of (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide (CID 175634255) is (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
The canonical SMILES for (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide is C=C(/C=C\C=C/C)[C@]12CC3CC(C(=O)NC4CCNCC4(F)F)(C[C@](CC)(C3)C1)C2.
What is the InChIKey of (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
The InChIKey is QAOHMEDBZHHDCM-QDBULLASSA-N. The full InChI is InChI=1S/C25H36F2N2O/c1-4-6-7-8-18(3)23-12-19-11-22(5-2,14-23)15-24(13-19,16-23)21(30)29-20-9-10-28-17-25(20,26)27/h4,6-8,19-20,28H,3,5,9-17H2,1-2H3,(H,29,30)/b6-4-,8-7-/t19?,20?,22-,23-,24?/m1/s1.
What are the key properties of (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide?
(3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(3,3-difluoropiperidin-4-yl)-3-ethyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 175634255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).