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

C23H31F3N4O2 — CID 11676805

IUPACN-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31)
InChIKeyRSIROJJHJFVYIR-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.67
Rot. Bonds4

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

N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (PubChem CID 11676805) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
PubChem CID11676805
Molecular FormulaC23H31F3N4O2
Molecular Weight452.52 g/mol
Exact Mass452.24
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31)
InChIKeyRSIROJJHJFVYIR-UHFFFAOYSA-N
XLogP2.67
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.67
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]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (CID 11676805) is N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is CC(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-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The InChIKey is RSIROJJHJFVYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O2/c1-14(21(31)28-20-16-8-15-9-17(20)12-22(32,10-15)11-16)29-4-6-30(7-5-29)19-3-2-18(13-27-19)23(24,25)26/h2-3,13-17,20,32H,4-12H2,1H3,(H,28,31).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
N-(5-hydroxy-2-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide has a molecular weight of 452.52 g/mol, XLogP of 2.67, 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]propanamide is sourced from PubChem (CID 11676805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).