2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid

C21H19Cl2F3N2O4 — CID 71656888

IUPAC2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N2O4/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)27-9-11-28(12-10-27)20(31)32-18(19(29)30)21(24,25)26/h1-8,17-18H,9-12H2,(H,29,30)
InChIKeyBRTVBIDERPRIRK-UHFFFAOYSA-N
MW491.29 g/mol
LogP4.85
Rot. Bonds5

About 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid

2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid (PubChem CID 71656888) has the molecular formula C21H19Cl2F3N2O4 and a molecular weight of 491.29 g/mol. Its IUPAC name is 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid
PubChem CID71656888
Molecular FormulaC21H19Cl2F3N2O4
Molecular Weight491.29 g/mol
Exact Mass490.07
IUPAC Name2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N2O4/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)27-9-11-28(12-10-27)20(31)32-18(19(29)30)21(24,25)26/h1-8,17-18H,9-12H2,(H,29,30)
InChIKeyBRTVBIDERPRIRK-UHFFFAOYSA-N
XLogP4.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid (CID 71656888) is 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid is O=C(O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid?
The InChIKey is BRTVBIDERPRIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O4/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)27-9-11-28(12-10-27)20(31)32-18(19(29)30)21(24,25)26/h1-8,17-18H,9-12H2,(H,29,30).
What are the key properties of 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid?
2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid has a molecular weight of 491.29 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]oxy-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 71656888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).