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

C26H33F3N4O3 — CID 11533520

IUPAC4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(C(=O)O)(C3)C2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H33F3N4O3/c27-26(28,29)19-3-4-20(30-14-19)32-5-7-33(8-6-32)22(16-1-2-16)23(34)31-21-17-9-15-10-18(21)13-25(11-15,12-17)24(35)36/h3-4,14-18,21-22H,1-2,5-13H2,(H,31,34)(H,35,36)
InChIKeyKRSITBCUJXKYET-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.40
Rot. Bonds6

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

4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid (PubChem CID 11533520) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid
PubChem CID11533520
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC Name4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(C(=O)O)(C3)C2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H33F3N4O3/c27-26(28,29)19-3-4-20(30-14-19)32-5-7-33(8-6-32)22(16-1-2-16)23(34)31-21-17-9-15-10-18(21)13-25(11-15,12-17)24(35)36/h3-4,14-18,21-22H,1-2,5-13H2,(H,31,34)(H,35,36)
InChIKeyKRSITBCUJXKYET-UHFFFAOYSA-N
XLogP3.40
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
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-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid (CID 11533520) is 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid is O=C(NC1C2CC3CC1CC(C(=O)O)(C3)C2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid?
The InChIKey is KRSITBCUJXKYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c27-26(28,29)19-3-4-20(30-14-19)32-5-7-33(8-6-32)22(16-1-2-16)23(34)31-21-17-9-15-10-18(21)13-25(11-15,12-17)24(35)36/h3-4,14-18,21-22H,1-2,5-13H2,(H,31,34)(H,35,36).
What are the key properties of 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid?
4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid has a molecular weight of 506.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11533520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).