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

C25H31F3N4O3 — CID 11627334

IUPAC4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)C(C3)C2
InChIInChI=1S/C25H31F3N4O3/c26-25(27,28)18-1-2-19(29-14-18)31-5-7-32(8-6-31)24(3-4-24)21(33)30-20-16-9-15-10-17(20)13-23(11-15,12-16)22(34)35/h1-2,14-17,20H,3-13H2,(H,30,33)(H,34,35)
InChIKeyDVRJUYYCTLYDFA-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.15
Rot. Bonds5

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

4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 11627334) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
PubChem CID11627334
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)C(C3)C2
InChIInChI=1S/C25H31F3N4O3/c26-25(27,28)18-1-2-19(29-14-18)31-5-7-32(8-6-31)24(3-4-24)21(33)30-20-16-9-15-10-17(20)13-23(11-15,12-16)22(34)35/h1-2,14-17,20H,3-13H2,(H,30,33)(H,34,35)
InChIKeyDVRJUYYCTLYDFA-UHFFFAOYSA-N
XLogP3.15
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid with MolForge

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Related Compounds

4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide
CID 11670435
N-(5-hydroxy-2-adamantyl)-2-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)acetamide
CID 11495851
4-{2-Methyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-propionylamino}-adamantane-1-carboxylic acid
CID 11504178
4-{2-Cyclopropyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-acetylamino}-adamantane-1-carboxylic acid
CID 11533520
4-{2-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid amide
CID 11540493
4-({1-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclobutanecarbonyl}-amino)-adamantane-1-carboxylic acid amide
CID 11555218
HSD Inhibitor 23
CID 11634114
4-{2-Cyclopropyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-acetylamino}-adamantane-1-carboxylic acid amide
CID 11649095
N-[(E)-5-fluoro-2-adamantyl]-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetamide
CID 11655097
N-[(E)-5-hydroxy-2-adamantyl]-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propionamide
CID 11676805
4-({1-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclobutanecarbonyl}-amino)-adamantane-1-carboxylic acid
CID 11699075
4-({1-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclopropanecarbonyl}-amino)-adamantane-1-carboxylic acid amide
CID 11705872

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid (CID 11627334) is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC1)C(C3)C2.
What is the InChIKey of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is DVRJUYYCTLYDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c26-25(27,28)18-1-2-19(29-14-18)31-5-7-32(8-6-31)24(3-4-24)21(33)30-20-16-9-15-10-17(20)13-23(11-15,12-16)22(34)35/h1-2,14-17,20H,3-13H2,(H,30,33)(H,34,35).
What are the key properties of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 3.15, 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]cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11627334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).