4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide

C28H39F2N3O3 — CID 11699031

IUPAC4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCOc1ccccc1CNC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)N1CCCC(F)(F)C1)C(C3)C2
InChIInChI=1S/C28H39F2N3O3/c1-26(2,33-10-6-9-28(29,30)17-33)24(34)32-23-20-11-18-12-21(23)15-27(13-18,14-20)25(35)31-16-19-7-4-5-8-22(19)36-3/h4-5,7-8,18,20-21,23H,6,9-17H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyBFTDBPREIGJTSY-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.13
Rot. Bonds7

About 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide

4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide (PubChem CID 11699031) has the molecular formula C28H39F2N3O3 and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide
PubChem CID11699031
Molecular FormulaC28H39F2N3O3
Molecular Weight503.63 g/mol
Exact Mass503.30
IUPAC Name4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCOc1ccccc1CNC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)N1CCCC(F)(F)C1)C(C3)C2
InChIInChI=1S/C28H39F2N3O3/c1-26(2,33-10-6-9-28(29,30)17-33)24(34)32-23-20-11-18-12-21(23)15-27(13-18,14-20)25(35)31-16-19-7-4-5-8-22(19)36-3/h4-5,7-8,18,20-21,23H,6,9-17H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyBFTDBPREIGJTSY-UHFFFAOYSA-N
XLogP4.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide
CID 11599043
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
1-(adamantane-1-carbonyl)-4-hydroxy-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 73243636
4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
CID 21099730
1-[2-(cyclopropylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide;ethane
CID 102564303
2-amino-2-cyclopropyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 54925372
N-[(2-methoxyphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 4644139
N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
CID 108934228
N-[3-oxo-3-[(2-propan-2-yloxyphenyl)methylamino]propyl]adamantane-1-carboxamide
CID 55907325
N-(2-adamantyl)-3-(2-methoxyphenyl)propanamide
CID 17461561
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
2-(2-bicyclo[2.2.1]heptanyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 4810871

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide (CID 11699031) is 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide is COc1ccccc1CNC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)N1CCCC(F)(F)C1)C(C3)C2.
What is the InChIKey of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is BFTDBPREIGJTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N3O3/c1-26(2,33-10-6-9-28(29,30)17-33)24(34)32-23-20-11-18-12-21(23)15-27(13-18,14-20)25(35)31-16-19-7-4-5-8-22(19)36-3/h4-5,7-8,18,20-21,23H,6,9-17H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide?
4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 11699031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).