(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate

C21H19Cl2F3N2O3 — CID 140663928

IUPAC(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESO=CC(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N2O3/c22-16-5-1-14(2-6-16)19(15-3-7-17(23)8-4-15)27-9-11-28(12-10-27)20(30)31-18(13-29)21(24,25)26/h1-8,13,18-19H,9-12H2
InChIKeyARDGCVCWERQZGW-UHFFFAOYSA-N
MW475.29 g/mol
LogP4.97
Rot. Bonds5

About (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate

(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 140663928) has the molecular formula C21H19Cl2F3N2O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID140663928
Molecular FormulaC21H19Cl2F3N2O3
Molecular Weight475.29 g/mol
Exact Mass474.07
IUPAC Name(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESO=CC(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3N2O3/c22-16-5-1-14(2-6-16)19(15-3-7-17(23)8-4-15)27-9-11-28(12-10-27)20(30)31-18(13-29)21(24,25)26/h1-8,13,18-19H,9-12H2
InChIKeyARDGCVCWERQZGW-UHFFFAOYSA-N
XLogP4.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate (CID 140663928) is (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate is O=CC(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ARDGCVCWERQZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3/c22-16-5-1-14(2-6-16)19(15-3-7-17(23)8-4-15)27-9-11-28(12-10-27)20(30)31-18(13-29)21(24,25)26/h1-8,13,18-19H,9-12H2.
What are the key properties of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 475.29 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 140663928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).