(3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide

C29H41F2N3O4 — CID 11599043

IUPAC(3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C23CC4C[C@H](C2)C(NC(=O)C(C)(C)N2CCCC(F)(F)C2)[C@@H](C4)C3)cc1OC
InChIInChI=1S/C29H41F2N3O4/c1-27(2,34-9-5-8-29(30,31)17-34)25(35)33-24-20-10-19-11-21(24)15-28(13-19,14-20)26(36)32-16-18-6-7-22(37-3)23(12-18)38-4/h6-7,12,19-21,24H,5,8-11,13-17H2,1-4H3,(H,32,36)(H,33,35)/t19?,20-,21+,24?,28?
InChIKeyCBYNBWSDHUPQJD-DQWSJPBISA-N
MW533.66 g/mol
LogP4.14
Rot. Bonds8

About (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide

(3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide (PubChem CID 11599043) has the molecular formula C29H41F2N3O4 and a molecular weight of 533.66 g/mol. Its IUPAC name is (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide
PubChem CID11599043
Molecular FormulaC29H41F2N3O4
Molecular Weight533.66 g/mol
Exact Mass533.31
IUPAC Name(3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C23CC4C[C@H](C2)C(NC(=O)C(C)(C)N2CCCC(F)(F)C2)[C@@H](C4)C3)cc1OC
InChIInChI=1S/C29H41F2N3O4/c1-27(2,34-9-5-8-29(30,31)17-34)25(35)33-24-20-10-19-11-21(24)15-28(13-19,14-20)26(36)32-16-18-6-7-22(37-3)23(12-18)38-4/h6-7,12,19-21,24H,5,8-11,13-17H2,1-4H3,(H,32,36)(H,33,35)/t19?,20-,21+,24?,28?
InChIKeyCBYNBWSDHUPQJD-DQWSJPBISA-N
XLogP4.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide with MolForge

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Related Compounds

4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(2-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 11699031
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
CID 21099730
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
4-[[2-(3-bromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887647
1-amino-N-[(3,4-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119263568
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983969
4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887144
N-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119674836
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide (CID 11599043) is (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide is COc1ccc(CNC(=O)C23CC4C[C@H](C2)C(NC(=O)C(C)(C)N2CCCC(F)(F)C2)[C@@H](C4)C3)cc1OC.
What is the InChIKey of (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is CBYNBWSDHUPQJD-DQWSJPBISA-N. The full InChI is InChI=1S/C29H41F2N3O4/c1-27(2,34-9-5-8-29(30,31)17-34)25(35)33-24-20-10-19-11-21(24)15-28(13-19,14-20)26(36)32-16-18-6-7-22(37-3)23(12-18)38-4/h6-7,12,19-21,24H,5,8-11,13-17H2,1-4H3,(H,32,36)(H,33,35)/t19?,20-,21+,24?,28?.
What are the key properties of (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide?
(3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 533.66 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[[2-(3,3-difluoropiperidin-1-yl)-2-methylpropanoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 11599043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).