N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide

C21H29FN2O — CID 59684647

IUPACN-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide
SMILESCc1ccc(NC(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(F)(C4)C3)cc1
InChIInChI=1S/C21H29FN2O/c1-13-4-6-17(7-5-13)24-20(2,3)19(25)23-18-15-8-14-9-16(18)12-21(22,10-14)11-15/h4-7,14-16,18,24H,8-12H2,1-3H3,(H,23,25)/t14?,15-,16+,18?,21?
InChIKeyDKUAKYIQTVMLMC-HTKCDMBSSA-N
MW344.47 g/mol
LogP4.22
Rot. Bonds4

About N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide

N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide (PubChem CID 59684647) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide
PubChem CID59684647
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC NameN-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide
SMILESCc1ccc(NC(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(F)(C4)C3)cc1
InChIInChI=1S/C21H29FN2O/c1-13-4-6-17(7-5-13)24-20(2,3)19(25)23-18-15-8-14-9-16(18)12-21(22,10-14)11-15/h4-7,14-16,18,24H,8-12H2,1-3H3,(H,23,25)/t14?,15-,16+,18?,21?
InChIKeyDKUAKYIQTVMLMC-HTKCDMBSSA-N
XLogP4.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
CID 66628799
N-[(1R,3R)-5-fluoro-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide
CID 59658186
3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid
CID 59708297
N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 59684645
3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
CID 59658200
1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 58972818
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
CID 59684649
2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid
CID 118035460
1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea
CID 134195294
N-(5-hydroxy-2-adamantyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 59408262
N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
CID 59684601
(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
CID 11537663

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide?
The IUPAC name of N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide (CID 59684647) is N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide.
What is the SMILES notation for N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide?
The canonical SMILES for N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide is Cc1ccc(NC(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(F)(C4)C3)cc1.
What is the InChIKey of N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide?
The InChIKey is DKUAKYIQTVMLMC-HTKCDMBSSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-13-4-6-17(7-5-13)24-20(2,3)19(25)23-18-15-8-14-9-16(18)12-21(22,10-14)11-15/h4-7,14-16,18,24H,8-12H2,1-3H3,(H,23,25)/t14?,15-,16+,18?,21?.
What are the key properties of N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide?
N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide has a molecular weight of 344.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide is sourced from PubChem (CID 59684647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).