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

C24H32F3N3O2 — CID 66628511

IUPACN-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H32F3N3O2/c1-15(22(31)28-21-17-10-16-11-18(21)14-23(32,12-16)13-17)29-6-8-30(9-7-29)20-4-2-19(3-5-20)24(25,26)27/h2-5,15-18,21,32H,6-14H2,1H3,(H,28,31)
InChIKeySUOXFHNMRWWLEZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.27
Rot. Bonds4

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

N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 66628511) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID66628511
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H32F3N3O2/c1-15(22(31)28-21-17-10-16-11-18(21)14-23(32,12-16)13-17)29-6-8-30(9-7-29)20-4-2-19(3-5-20)24(25,26)27/h2-5,15-18,21,32H,6-14H2,1H3,(H,28,31)
InChIKeySUOXFHNMRWWLEZ-UHFFFAOYSA-N
XLogP3.27
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
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]piperazin-1-yl]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 66628511) is N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is CC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is SUOXFHNMRWWLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-15(22(31)28-21-17-10-16-11-18(21)14-23(32,12-16)13-17)29-6-8-30(9-7-29)20-4-2-19(3-5-20)24(25,26)27/h2-5,15-18,21,32H,6-14H2,1H3,(H,28,31).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(5-hydroxy-2-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 451.53 g/mol, XLogP of 3.27, 4 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]piperazin-1-yl]propanamide is sourced from PubChem (CID 66628511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).