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

C22H22Cl2F3N3O3 — CID 71656889

IUPAC[1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCNC(=O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C22H22Cl2F3N3O3/c1-28-20(31)19(22(25,26)27)33-21(32)30-12-10-29(11-13-30)18(14-2-6-16(23)7-3-14)15-4-8-17(24)9-5-15/h2-9,18-19H,10-13H2,1H3,(H,28,31)
InChIKeyGFAFOZLWFGIFTF-UHFFFAOYSA-N
MW504.34 g/mol
LogP4.51
Rot. Bonds5

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

[1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656889) has the molecular formula C22H22Cl2F3N3O3 and a molecular weight of 504.34 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID71656889
Molecular FormulaC22H22Cl2F3N3O3
Molecular Weight504.34 g/mol
Exact Mass503.10
IUPAC Name[1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCNC(=O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C22H22Cl2F3N3O3/c1-28-20(31)19(22(25,26)27)33-21(32)30-12-10-29(11-13-30)18(14-2-6-16(23)7-3-14)15-4-8-17(24)9-5-15/h2-9,18-19H,10-13H2,1H3,(H,28,31)
InChIKeyGFAFOZLWFGIFTF-UHFFFAOYSA-N
XLogP4.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Cetirizine amide
CID 3068840
(S)-N-((R)-(3-chloro-4-fluorophenyl)(4-chlorophenyl)methyl)-2-oxooxazolidine-5-carboxamide and (S)-N-((S)-(3-chloro-4-fluorophenyl)(4-chlorophenyl)methyl)-2-oxooxazolidine-5-carboxamide
CID 162520694
(5S)-N-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520714
US12516046, Example 10
CID 162520729
(S)-N-((R or S)-(4-chloro-3-(trifluoromethyl) phenyl)(4-chlorophenyl) methyl)-2-oxooxazolidine-5-carboxamide
CID 162520730
JW651, >=98% (Hplc)
CID 71656315
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 71656797
N-[2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118109288
tert-butyl N-[2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 124174191
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-ium-1-yl]ethoxy]acetate
CID 28145931
1-[bis(4-chlorophenyl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 44528938
Cetirizine amide dihydrochloride
CID 60196365

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate (CID 71656889) is [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate is CNC(=O)C(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-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is GFAFOZLWFGIFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N3O3/c1-28-20(31)19(22(25,26)27)33-21(32)30-12-10-29(11-13-30)18(14-2-6-16(23)7-3-14)15-4-8-17(24)9-5-15/h2-9,18-19H,10-13H2,1H3,(H,28,31).
What are the key properties of [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate?
[1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 504.34 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(methylamino)-3-oxopropan-2-yl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).