N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C22H28F4N4O — CID 11655097

IUPACN-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C22H28F4N4O/c23-21-9-14-7-15(10-21)20(16(8-14)11-21)28-19(31)13-29-3-5-30(6-4-29)18-2-1-17(12-27-18)22(24,25)26/h1-2,12,14-16,20H,3-11,13H2,(H,28,31)
InChIKeyRUBWTVFAHWBQIP-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.26
Rot. Bonds4

About N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 11655097) has the molecular formula C22H28F4N4O and a molecular weight of 440.49 g/mol. Its IUPAC name is N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID11655097
Molecular FormulaC22H28F4N4O
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC NameN-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C22H28F4N4O/c23-21-9-14-7-15(10-21)20(16(8-14)11-21)28-19(31)13-29-3-5-30(6-4-29)18-2-1-17(12-27-18)22(24,25)26/h1-2,12,14-16,20H,3-11,13H2,(H,28,31)
InChIKeyRUBWTVFAHWBQIP-UHFFFAOYSA-N
XLogP3.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 11655097) is N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is RUBWTVFAHWBQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O/c23-21-9-14-7-15(10-21)20(16(8-14)11-21)28-19(31)13-29-3-5-30(6-4-29)18-2-1-17(12-27-18)22(24,25)26/h1-2,12,14-16,20H,3-11,13H2,(H,28,31).
What are the key properties of N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 440.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 11655097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).