2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H21F3N4O4 — CID 2813012

IUPAC2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N4O4/c1-32-16-8-6-14(7-9-16)26-18(29)12-17-19(30)25-10-11-28(17)20(31)27-15-4-2-13(3-5-15)21(22,23)24/h2-9,17H,10-12H2,1H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyMHUAUEREVGLNAH-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.08
Rot. Bonds5

About 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 2813012) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID2813012
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3N4O4/c1-32-16-8-6-14(7-9-16)26-18(29)12-17-19(30)25-10-11-28(17)20(31)27-15-4-2-13(3-5-15)21(22,23)24/h2-9,17H,10-12H2,1H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyMHUAUEREVGLNAH-UHFFFAOYSA-N
XLogP3.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 2813012) is 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is COc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is MHUAUEREVGLNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-32-16-8-6-14(7-9-16)26-18(29)12-17-19(30)25-10-11-28(17)20(31)27-15-4-2-13(3-5-15)21(22,23)24/h2-9,17H,10-12H2,1H3,(H,25,30)(H,26,29)(H,27,31).
What are the key properties of 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 2813012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).