4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid

C25H33F3N4O3 — CID 11504178

IUPAC4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H33F3N4O3/c1-23(2,32-7-5-31(6-8-32)19-4-3-18(14-29-19)25(26,27)28)21(33)30-20-16-9-15-10-17(20)13-24(11-15,12-16)22(34)35/h3-4,14-17,20H,5-13H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyRVIKUVQZTJUNNT-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.40
Rot. Bonds5

About 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 11504178) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID11504178
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H33F3N4O3/c1-23(2,32-7-5-31(6-8-32)19-4-3-18(14-29-19)25(26,27)28)21(33)30-20-16-9-15-10-17(20)13-24(11-15,12-16)22(34)35/h3-4,14-17,20H,5-13H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyRVIKUVQZTJUNNT-UHFFFAOYSA-N
XLogP3.40
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid (CID 11504178) is 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is RVIKUVQZTJUNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-23(2,32-7-5-31(6-8-32)19-4-3-18(14-29-19)25(26,27)28)21(33)30-20-16-9-15-10-17(20)13-24(11-15,12-16)22(34)35/h3-4,14-17,20H,5-13H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11504178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).