benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C22H21F6N3O3 — CID 86625438

IUPACbenzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2ccc(NC(=O)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F6N3O3/c23-21(24,25)18-12-17(29-19(32)22(26,27)28)7-6-16(18)13-30-8-10-31(11-9-30)20(33)34-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,29,32)
InChIKeyPNWPORCVWVAOKU-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.66
Rot. Bonds5

About benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 86625438) has the molecular formula C22H21F6N3O3 and a molecular weight of 489.42 g/mol. Its IUPAC name is benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID86625438
Molecular FormulaC22H21F6N3O3
Molecular Weight489.42 g/mol
Exact Mass489.15
IUPAC Namebenzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2ccc(NC(=O)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F6N3O3/c23-21(24,25)18-12-17(29-19(32)22(26,27)28)7-6-16(18)13-30-8-10-31(11-9-30)20(33)34-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,29,32)
InChIKeyPNWPORCVWVAOKU-UHFFFAOYSA-N
XLogP4.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 86625438) is benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(Cc2ccc(NC(=O)C(F)(F)F)cc2C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is PNWPORCVWVAOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O3/c23-21(24,25)18-12-17(29-19(32)22(26,27)28)7-6-16(18)13-30-8-10-31(11-9-30)20(33)34-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,29,32).
What are the key properties of benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 489.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[(2,2,2-trifluoroacetyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86625438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).