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

C21H28F3N3O3 — CID 24791759

IUPACN-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
SMILESCN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O3/c1-26(13-15-5-9-30-10-6-15)19(28)12-18-20(29)25-7-8-27(18)14-16-3-2-4-17(11-16)21(22,23)24/h2-4,11,15,18H,5-10,12-14H2,1H3,(H,25,29)
InChIKeyHQRXLOIBYSGMAX-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.28
Rot. Bonds6

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

N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide (PubChem CID 24791759) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
PubChem CID24791759
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC NameN-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
SMILESCN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N3O3/c1-26(13-15-5-9-30-10-6-15)19(28)12-18-20(29)25-7-8-27(18)14-16-3-2-4-17(11-16)21(22,23)24/h2-4,11,15,18H,5-10,12-14H2,1H3,(H,25,29)
InChIKeyHQRXLOIBYSGMAX-UHFFFAOYSA-N
XLogP2.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide (CID 24791759) is N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide is CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The InChIKey is HQRXLOIBYSGMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-26(13-15-5-9-30-10-6-15)19(28)12-18-20(29)25-7-8-27(18)14-16-3-2-4-17(11-16)21(22,23)24/h2-4,11,15,18H,5-10,12-14H2,1H3,(H,25,29).
What are the key properties of N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide has a molecular weight of 427.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-ylmethyl)-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 24791759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).