N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide

C25H34F3N3O2 — CID 11677057

IUPACN-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H34F3N3O2/c1-16(23(32)29-22-19-10-18-11-20(22)14-24(33,12-18)13-19)31-8-6-30(7-9-31)15-17-2-4-21(5-3-17)25(26,27)28/h2-5,16,18-20,22,33H,6-15H2,1H3,(H,29,32)
InChIKeyPYHICONSIBIGPR-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.27
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide

N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide (PubChem CID 11677057) has the molecular formula C25H34F3N3O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
PubChem CID11677057
Molecular FormulaC25H34F3N3O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H34F3N3O2/c1-16(23(32)29-22-19-10-18-11-20(22)14-24(33,12-18)13-19)31-8-6-30(7-9-31)15-17-2-4-21(5-3-17)25(26,27)28/h2-5,16,18-20,22,33H,6-15H2,1H3,(H,29,32)
InChIKeyPYHICONSIBIGPR-UHFFFAOYSA-N
XLogP3.27
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide (CID 11677057) is N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide is CC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide?
The InChIKey is PYHICONSIBIGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N3O2/c1-16(23(32)29-22-19-10-18-11-20(22)14-24(33,12-18)13-19)31-8-6-30(7-9-31)15-17-2-4-21(5-3-17)25(26,27)28/h2-5,16,18-20,22,33H,6-15H2,1H3,(H,29,32).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide?
N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide has a molecular weight of 465.56 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 11677057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).