N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide

C23H30F3N3O2 — CID 59684645

IUPACN-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
SMILESCC(=O)NC12CC3C[C@H](C1)C(NC(=O)C(C)(C)Nc1cccc(C(F)(F)F)c1)[C@@H](C3)C2
InChIInChI=1S/C23H30F3N3O2/c1-13(30)28-22-10-14-7-15(11-22)19(16(8-14)12-22)27-20(31)21(2,3)29-18-6-4-5-17(9-18)23(24,25)26/h4-6,9,14-16,19,29H,7-8,10-12H2,1-3H3,(H,27,31)(H,28,30)/t14?,15-,16+,19?,22?
InChIKeyBFXACXCPUSUIMO-YMSKBKNJSA-N
MW437.51 g/mol
LogP4.10
Rot. Bonds5

About N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide

N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide (PubChem CID 59684645) has the molecular formula C23H30F3N3O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
PubChem CID59684645
Molecular FormulaC23H30F3N3O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC NameN-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
SMILESCC(=O)NC12CC3C[C@H](C1)C(NC(=O)C(C)(C)Nc1cccc(C(F)(F)F)c1)[C@@H](C3)C2
InChIInChI=1S/C23H30F3N3O2/c1-13(30)28-22-10-14-7-15(11-22)19(16(8-14)12-22)27-20(31)21(2,3)29-18-6-4-5-17(9-18)23(24,25)26/h4-6,9,14-16,19,29H,7-8,10-12H2,1-3H3,(H,27,31)(H,28,30)/t14?,15-,16+,19?,22?
InChIKeyBFXACXCPUSUIMO-YMSKBKNJSA-N
XLogP4.10
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
CID 66628799
N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 11540130
N-[(1S,3R)-5-amino-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684653
N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide
CID 59684647
2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684667
(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
CID 98408155
4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
CID 69436285
[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300825
3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
CID 59658200
N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide
CID 59684632
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
N-(4-hydroxy-1-adamantyl)acetamide
CID 14948121

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide (CID 59684645) is N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide is CC(=O)NC12CC3C[C@H](C1)C(NC(=O)C(C)(C)Nc1cccc(C(F)(F)F)c1)[C@@H](C3)C2.
What is the InChIKey of N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
The InChIKey is BFXACXCPUSUIMO-YMSKBKNJSA-N. The full InChI is InChI=1S/C23H30F3N3O2/c1-13(30)28-22-10-14-7-15(11-22)19(16(8-14)12-22)27-20(31)21(2,3)29-18-6-4-5-17(9-18)23(24,25)26/h4-6,9,14-16,19,29H,7-8,10-12H2,1-3H3,(H,27,31)(H,28,30)/t14?,15-,16+,19?,22?.
What are the key properties of N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide has a molecular weight of 437.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 59684645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).