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

C26H33F3N4O3 — CID 11699075

IUPAC4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIInChI=1S/C26H33F3N4O3/c27-26(28,29)19-2-3-20(30-15-19)32-6-8-33(9-7-32)25(4-1-5-25)22(34)31-21-17-10-16-11-18(21)14-24(12-16,13-17)23(35)36/h2-3,15-18,21H,1,4-14H2,(H,31,34)(H,35,36)
InChIKeyBCQSMWWPXGIWEA-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.54
Rot. Bonds5

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

4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 11699075) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid
PubChem CID11699075
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIInChI=1S/C26H33F3N4O3/c27-26(28,29)19-2-3-20(30-15-19)32-6-8-33(9-7-32)25(4-1-5-25)22(34)31-21-17-10-16-11-18(21)14-24(12-16,13-17)23(35)36/h2-3,15-18,21H,1,4-14H2,(H,31,34)(H,35,36)
InChIKeyBCQSMWWPXGIWEA-UHFFFAOYSA-N
XLogP3.54
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid (CID 11699075) is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2.
What is the InChIKey of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is BCQSMWWPXGIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c27-26(28,29)19-2-3-20(30-15-19)32-6-8-33(9-7-32)25(4-1-5-25)22(34)31-21-17-10-16-11-18(21)14-24(12-16,13-17)23(35)36/h2-3,15-18,21H,1,4-14H2,(H,31,34)(H,35,36).
What are the key properties of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid?
4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 506.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11699075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).