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

C24H33F3N4O2 — CID 11634114

IUPACN-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H33F3N4O2/c1-22(2,21(32)29-20-16-9-15-10-17(20)13-23(33,11-15)12-16)31-7-5-30(6-8-31)19-4-3-18(14-28-19)24(25,26)27/h3-4,14-17,20,33H,5-13H2,1-2H3,(H,29,32)
InChIKeyQTLNSFMROWVHJU-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.06
Rot. Bonds4

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

N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (PubChem CID 11634114) has the molecular formula C24H33F3N4O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
PubChem CID11634114
Molecular FormulaC24H33F3N4O2
Molecular Weight466.55 g/mol
Exact Mass466.26
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H33F3N4O2/c1-22(2,21(32)29-20-16-9-15-10-17(20)13-23(33,11-15)12-16)31-7-5-30(6-8-31)19-4-3-18(14-28-19)24(25,26)27/h3-4,14-17,20,33H,5-13H2,1-2H3,(H,29,32)
InChIKeyQTLNSFMROWVHJU-UHFFFAOYSA-N
XLogP3.06
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.06
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-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (CID 11634114) is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is CC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The InChIKey is QTLNSFMROWVHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O2/c1-22(2,21(32)29-20-16-9-15-10-17(20)13-23(33,11-15)12-16)31-7-5-30(6-8-31)19-4-3-18(14-28-19)24(25,26)27/h3-4,14-17,20,33H,5-13H2,1-2H3,(H,29,32).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
N-(5-hydroxy-2-adamantyl)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide has a molecular weight of 466.55 g/mol, XLogP of 3.06, 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-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 11634114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).