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

C21H28F3N3O2 — CID 24791971

IUPACN-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCCCCC1
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)16-7-5-6-15(12-16)14-27-11-10-25-20(29)18(27)13-19(28)26-17-8-3-1-2-4-9-17/h5-7,12,17-18H,1-4,8-11,13-14H2,(H,25,29)(H,26,28)
InChIKeyUHJVWVUUNMUDGN-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.23
Rot. Bonds5

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

N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide (PubChem CID 24791971) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
PubChem CID24791971
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC NameN-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
SMILESO=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCCCCC1
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)16-7-5-6-15(12-16)14-27-11-10-25-20(29)18(27)13-19(28)26-17-8-3-1-2-4-9-17/h5-7,12,17-18H,1-4,8-11,13-14H2,(H,25,29)(H,26,28)
InChIKeyUHJVWVUUNMUDGN-UHFFFAOYSA-N
XLogP3.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The IUPAC name of N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide (CID 24791971) is N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide is O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
The InChIKey is UHJVWVUUNMUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c22-21(23,24)16-7-5-6-15(12-16)14-27-11-10-25-20(29)18(27)13-19(28)26-17-8-3-1-2-4-9-17/h5-7,12,17-18H,1-4,8-11,13-14H2,(H,25,29)(H,26,28).
What are the key properties of N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide?
N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide has a molecular weight of 411.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 24791971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).