benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate

C23H23F3N2O5 — CID 70922411

IUPACbenzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C2CCOc3cc(OCC(F)(F)F)ccc32)C(=O)C1
InChIInChI=1S/C23H23F3N2O5/c24-23(25,26)15-33-17-6-7-18-19(8-11-31-20(18)12-17)28-10-9-27(13-21(28)29)22(30)32-14-16-4-2-1-3-5-16/h1-7,12,19H,8-11,13-15H2
InChIKeyIWXHMNQZYGMKHW-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.93
Rot. Bonds5

About benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate

benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate (PubChem CID 70922411) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
PubChem CID70922411
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Namebenzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C2CCOc3cc(OCC(F)(F)F)ccc32)C(=O)C1
InChIInChI=1S/C23H23F3N2O5/c24-23(25,26)15-33-17-6-7-18-19(8-11-31-20(18)12-17)28-10-9-27(13-21(28)29)22(30)32-14-16-4-2-1-3-5-16/h1-7,12,19H,8-11,13-15H2
InChIKeyIWXHMNQZYGMKHW-UHFFFAOYSA-N
XLogP3.93
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030847
[(4S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl] acetate
CID 69379697
benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate
CID 69041796
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-[4-[2-chloro-6-(3-chloro-4-fluorophenoxy)benzoyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
CID 166352951
benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
CID 71242629
benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 177125116
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
CID 110873869
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
benzyl 4-[(4R)-2-oxo-1,3-oxazolidine-4-carbonyl]piperazine-1-carboxylate
CID 166253195

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate (CID 70922411) is benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C2CCOc3cc(OCC(F)(F)F)ccc32)C(=O)C1.
What is the InChIKey of benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
The InChIKey is IWXHMNQZYGMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c24-23(25,26)15-33-17-6-7-18-19(8-11-31-20(18)12-17)28-10-9-27(13-21(28)29)22(30)32-14-16-4-2-1-3-5-16/h1-7,12,19H,8-11,13-15H2.
What are the key properties of benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate?
benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate has a molecular weight of 464.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70922411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).