4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid

C27H36F3N3O3 — CID 69436285

IUPAC4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
SMILESCCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H36F3N3O3/c1-3-25(2,33-9-7-32(8-10-33)21-6-4-5-20(13-21)27(28,29)30)23(34)31-22-18-11-17-12-19(22)16-26(14-17,15-18)24(35)36/h4-6,13,17-19,22H,3,7-12,14-16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyHODKGZCFSCPRFG-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.39
Rot. Bonds6

About 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 69436285) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
PubChem CID69436285
Molecular FormulaC27H36F3N3O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Name4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
SMILESCCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H36F3N3O3/c1-3-25(2,33-9-7-32(8-10-33)21-6-4-5-20(13-21)27(28,29)30)23(34)31-22-18-11-17-12-19(22)16-26(14-17,15-18)24(35)36/h4-6,13,17-19,22H,3,7-12,14-16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyHODKGZCFSCPRFG-UHFFFAOYSA-N
XLogP4.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid with MolForge

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Related Compounds

[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300825
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300878
N-[(1S,3R)-5-amino-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684653
methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
CID 25242178
4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440856
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate;propane
CID 143164079
4-[[2-methyl-2-(3-pyridin-3-yl-3,9-diazabicyclo[4.2.1]nonan-9-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628251
2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11190586
(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid
CID 66863284

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid (CID 69436285) is 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid is CCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is HODKGZCFSCPRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3/c1-3-25(2,33-9-7-32(8-10-33)21-6-4-5-20(13-21)27(28,29)30)23(34)31-22-18-11-17-12-19(22)16-26(14-17,15-18)24(35)36/h4-6,13,17-19,22H,3,7-12,14-16H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 507.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 69436285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).