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

C22H29F3N4O2 — CID 11495851

IUPACN-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)17-1-2-18(26-12-17)29-5-3-28(4-6-29)13-19(30)27-20-15-7-14-8-16(20)11-21(31,9-14)10-15/h1-2,12,14-16,20,31H,3-11,13H2,(H,27,30)
InChIKeyPSFYSFYPFBYYCS-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.28
Rot. Bonds4

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

N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 11495851) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID11495851
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)17-1-2-18(26-12-17)29-5-3-28(4-6-29)13-19(30)27-20-15-7-14-8-16(20)11-21(31,9-14)10-15/h1-2,12,14-16,20,31H,3-11,13H2,(H,27,30)
InChIKeyPSFYSFYPFBYYCS-UHFFFAOYSA-N
XLogP2.28
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 11495851) is N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is PSFYSFYPFBYYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c23-22(24,25)17-1-2-18(26-12-17)29-5-3-28(4-6-29)13-19(30)27-20-15-7-14-8-16(20)11-21(31,9-14)10-15/h1-2,12,14-16,20,31H,3-11,13H2,(H,27,30).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 438.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 11495851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).