4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C26H33ClF3N3O3 — CID 72715285

IUPAC4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCNCC1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C26H33ClF3N3O3/c1-24(2,22(34)32-21-15-7-14-8-16(21)12-25(10-14,11-15)23(35)36)33-6-5-31-13-20(33)18-4-3-17(9-19(18)27)26(28,29)30/h3-4,9,14-16,20-21,31H,5-8,10-13H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyMUZCKLFKEVWROU-UHFFFAOYSA-N
MW528.02 g/mol
LogP4.48
Rot. Bonds5

About 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 72715285) has the molecular formula C26H33ClF3N3O3 and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID72715285
Molecular FormulaC26H33ClF3N3O3
Molecular Weight528.02 g/mol
Exact Mass527.22
IUPAC Name4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCNCC1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C26H33ClF3N3O3/c1-24(2,22(34)32-21-15-7-14-8-16(21)12-25(10-14,11-15)23(35)36)33-6-5-31-13-20(33)18-4-3-17(9-19(18)27)26(28,29)30/h3-4,9,14-16,20-21,31H,5-8,10-13H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyMUZCKLFKEVWROU-UHFFFAOYSA-N
XLogP4.48
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 72715285) is 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCNCC1c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is MUZCKLFKEVWROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3O3/c1-24(2,22(34)32-21-15-7-14-8-16(21)12-25(10-14,11-15)23(35)36)33-6-5-31-13-20(33)18-4-3-17(9-19(18)27)26(28,29)30/h3-4,9,14-16,20-21,31H,5-8,10-13H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 528.02 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 72715285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).