N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide

C21H21F3N4O3 — CID 44578173

IUPACN-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H21F3N4O3/c1-25-18(29)14-5-4-6-15(13-14)26-20(31)28-11-9-27(10-12-28)19(30)16-7-2-3-8-17(16)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,29)(H,26,31)
InChIKeyQUEIEQOWQAFPPI-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.05
Rot. Bonds3

About N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide

N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide (PubChem CID 44578173) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
PubChem CID44578173
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H21F3N4O3/c1-25-18(29)14-5-4-6-15(13-14)26-20(31)28-11-9-27(10-12-28)19(30)16-7-2-3-8-17(16)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,29)(H,26,31)
InChIKeyQUEIEQOWQAFPPI-UHFFFAOYSA-N
XLogP3.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide (CID 44578173) is N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide is CNC(=O)c1cccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
The InChIKey is QUEIEQOWQAFPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-25-18(29)14-5-4-6-15(13-14)26-20(31)28-11-9-27(10-12-28)19(30)16-7-2-3-8-17(16)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,29)(H,26,31).
What are the key properties of N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide?
N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylcarbamoyl)phenyl]-4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 44578173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).