4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid

C24H32F3N5O3 — CID 25210723

IUPAC4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C24H32F3N5O3/c1-22(2,32-7-5-31(6-8-32)21-28-4-3-17(29-21)24(25,26)27)19(33)30-18-15-9-14-10-16(18)13-23(11-14,12-15)20(34)35/h3-4,14-16,18H,5-13H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyYDFDKJCZLOCHMQ-UHFFFAOYSA-N
MW495.55 g/mol
LogP2.79
Rot. Bonds5

About 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 25210723) has the molecular formula C24H32F3N5O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID25210723
Molecular FormulaC24H32F3N5O3
Molecular Weight495.55 g/mol
Exact Mass495.25
IUPAC Name4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C24H32F3N5O3/c1-22(2,32-7-5-31(6-8-32)21-28-4-3-17(29-21)24(25,26)27)19(33)30-18-15-9-14-10-16(18)13-23(11-14,12-15)20(34)35/h3-4,14-16,18H,5-13H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyYDFDKJCZLOCHMQ-UHFFFAOYSA-N
XLogP2.79
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid 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

4-hydroxy-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide
CID 11611578
4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide
CID 58656163
4-[[1-(Cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87441443
2-(5-Carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431729
(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431730
[4-[[2-Methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300968
4-[[1-Amino-3-cyano-2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 90836871
4-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]adamantane-1-carboxamide
CID 153675224
3-[2-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120280832
4-[2-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122003023
4-[[2-Methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 11597107
4-[[2-[4-(2-Chloropyrimidin-4-yl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210633

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid (CID 25210723) is 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is YDFDKJCZLOCHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O3/c1-22(2,32-7-5-31(6-8-32)21-28-4-3-17(29-21)24(25,26)27)19(33)30-18-15-9-14-10-16(18)13-23(11-14,12-15)20(34)35/h3-4,14-16,18H,5-13H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 495.55 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 25210723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).