N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide

C19H24F3N3O3 — CID 24791471

IUPACN-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCOCC1
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)14-3-1-2-13(10-14)12-25-7-6-23-18(27)16(25)11-17(26)24-15-4-8-28-9-5-15/h1-3,10,15-16H,4-9,11-12H2,(H,23,27)(H,24,26)
InChIKeyRVMLRPZYBMMZFO-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.69
Rot. Bonds5

About N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide

N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide (PubChem CID 24791471) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
PubChem CID24791471
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC NameN-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCOCC1
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)14-3-1-2-13(10-14)12-25-7-6-23-18(27)16(25)11-17(26)24-15-4-8-28-9-5-15/h1-3,10,15-16H,4-9,11-12H2,(H,23,27)(H,24,26)
InChIKeyRVMLRPZYBMMZFO-UHFFFAOYSA-N
XLogP1.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The IUPAC name of N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide (CID 24791471) is N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide is O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCOCC1.
What is the InChIKey of N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The InChIKey is RVMLRPZYBMMZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c20-19(21,22)14-3-1-2-13(10-14)12-25-7-6-23-18(27)16(25)11-17(26)24-15-4-8-28-9-5-15/h1-3,10,15-16H,4-9,11-12H2,(H,23,27)(H,24,26).
What are the key properties of N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide has a molecular weight of 399.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 24791471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).