4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid

C26H34F3N3O3 — CID 66628830

IUPAC4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid
SMILESCC1C2CC3CC(CC1(C(=O)O)C3)C2NC(=O)CN1CCN(Cc2ccccc2)CC1C(F)(F)F
InChIInChI=1S/C26H34F3N3O3/c1-16-20-10-18-9-19(12-25(16,11-18)24(34)35)23(20)30-22(33)15-32-8-7-31(14-21(32)26(27,28)29)13-17-5-3-2-4-6-17/h2-6,16,18-21,23H,7-15H2,1H3,(H,30,33)(H,34,35)
InChIKeyMBCSNCITRMINKD-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.38
Rot. Bonds6

About 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid

4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid (PubChem CID 66628830) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid
PubChem CID66628830
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Name4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid
SMILESCC1C2CC3CC(CC1(C(=O)O)C3)C2NC(=O)CN1CCN(Cc2ccccc2)CC1C(F)(F)F
InChIInChI=1S/C26H34F3N3O3/c1-16-20-10-18-9-19(12-25(16,11-18)24(34)35)23(20)30-22(33)15-32-8-7-31(14-21(32)26(27,28)29)13-17-5-3-2-4-6-17/h2-6,16,18-21,23H,7-15H2,1H3,(H,30,33)(H,34,35)
InChIKeyMBCSNCITRMINKD-UHFFFAOYSA-N
XLogP3.38
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid (CID 66628830) is 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid is CC1C2CC3CC(CC1(C(=O)O)C3)C2NC(=O)CN1CCN(Cc2ccccc2)CC1C(F)(F)F.
What is the InChIKey of 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid?
The InChIKey is MBCSNCITRMINKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-16-20-10-18-9-19(12-25(16,11-18)24(34)35)23(20)30-22(33)15-32-8-7-31(14-21(32)26(27,28)29)13-17-5-3-2-4-6-17/h2-6,16,18-21,23H,7-15H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid?
4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid has a molecular weight of 493.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]acetyl]amino]-2-methyladamantane-1-carboxylic acid is sourced from PubChem (CID 66628830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).