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

C20H18F4N4O3 — CID 2813000

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H18F4N4O3/c21-13-3-7-14(8-4-13)26-17(29)11-16-18(30)25-9-10-28(16)19(31)27-15-5-1-12(2-6-15)20(22,23)24/h1-8,16H,9-11H2,(H,25,30)(H,26,29)(H,27,31)
InChIKeyQDXOYHGNVOZOOK-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.21
Rot. Bonds4

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

2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 2813000) has the molecular formula C20H18F4N4O3 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID2813000
Molecular FormulaC20H18F4N4O3
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(CC1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H18F4N4O3/c21-13-3-7-14(8-4-13)26-17(29)11-16-18(30)25-9-10-28(16)19(31)27-15-5-1-12(2-6-15)20(22,23)24/h1-8,16H,9-11H2,(H,25,30)(H,26,29)(H,27,31)
InChIKeyQDXOYHGNVOZOOK-UHFFFAOYSA-N
XLogP3.21
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 2813000) is 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(CC1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QDXOYHGNVOZOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3/c21-13-3-7-14(8-4-13)26-17(29)11-16-18(30)25-9-10-28(16)19(31)27-15-5-1-12(2-6-15)20(22,23)24/h1-8,16H,9-11H2,(H,25,30)(H,26,29)(H,27,31).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 438.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 2813000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).