1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide

C20H16Cl2F6N4O2 — CID 155564454

IUPAC1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H16Cl2F6N4O2/c21-13-3-1-11(19(23,24)25)9-15(13)29-17(33)31-5-7-32(8-6-31)18(34)30-16-10-12(20(26,27)28)2-4-14(16)22/h1-4,9-10H,5-8H2,(H,29,33)(H,30,34)
InChIKeyHNXWGGXGUUXULB-UHFFFAOYSA-N
MW529.27 g/mol
LogP6.41
Rot. Bonds2

About 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide

1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide (PubChem CID 155564454) has the molecular formula C20H16Cl2F6N4O2 and a molecular weight of 529.27 g/mol. Its IUPAC name is 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide
PubChem CID155564454
Molecular FormulaC20H16Cl2F6N4O2
Molecular Weight529.27 g/mol
Exact Mass528.06
IUPAC Name1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H16Cl2F6N4O2/c21-13-3-1-11(19(23,24)25)9-15(13)29-17(33)31-5-7-32(8-6-31)18(34)30-16-10-12(20(26,27)28)2-4-14(16)22/h1-4,9-10H,5-8H2,(H,29,33)(H,30,34)
InChIKeyHNXWGGXGUUXULB-UHFFFAOYSA-N
XLogP6.41
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.27
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide (CID 155564454) is 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide?
The InChIKey is HNXWGGXGUUXULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F6N4O2/c21-13-3-1-11(19(23,24)25)9-15(13)29-17(33)31-5-7-32(8-6-31)18(34)30-16-10-12(20(26,27)28)2-4-14(16)22/h1-4,9-10H,5-8H2,(H,29,33)(H,30,34).
What are the key properties of 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide?
1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide has a molecular weight of 529.27 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide is sourced from PubChem (CID 155564454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).