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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Related Compounds

N-(2-adamantyl)-2-[4-(trifluoromethyl)anilino]acetamide
CID 172446030
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)propanamide
CID 11516921
4-[[2-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
CID 11562293
4-[[2-Methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
CID 11627346
5-fluoro-N-(5-hydroxy-2-adamantyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 25134134
(2S,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
CID 53232501
(2S,4S,5S)-5-amino-6-[4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
CID 53232609
(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(5-hydroxy-2-adamantyl)-2-propan-2-ylhexanamide
CID 53232611
(2R,4S,5S)-5-amino-6-[4-(2,3-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide
CID 53232719
6-fluoro-N-(5-hydroxy-2-adamantyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 59408241
7-fluoro-N-(5-hydroxy-2-adamantyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 59408269
N-[(1R,3S)-5-fluoro-2-adamantyl]-2-methyl-2-(4-methylanilino)propanamide
CID 59684647

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).