4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

C21H24F3N3O2 — CID 41199848

IUPAC4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)16-29-15-18-8-6-17(7-9-18)14-25-20(28)27-12-10-26(11-13-27)19-4-2-1-3-5-19/h1-9H,10-16H2,(H,25,28)
InChIKeyJKMWTFVANLPJCI-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.80
Rot. Bonds6

About 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 41199848) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID41199848
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)16-29-15-18-8-6-17(7-9-18)14-25-20(28)27-12-10-26(11-13-27)19-4-2-1-3-5-19/h1-9H,10-16H2,(H,25,28)
InChIKeyJKMWTFVANLPJCI-UHFFFAOYSA-N
XLogP3.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (CID 41199848) is 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is O=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is JKMWTFVANLPJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c22-21(23,24)16-29-15-18-8-6-17(7-9-18)14-25-20(28)27-12-10-26(11-13-27)19-4-2-1-3-5-19/h1-9H,10-16H2,(H,25,28).
What are the key properties of 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 41199848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).