tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate

C25H28ClF3N2O5 — CID 137457195

IUPACtert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1COCNc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H28ClF3N2O5/c1-24(2,3)36-23(33)31-11-10-18(32)13-17(31)14-34-15-30-16-8-9-19(21(26)12-16)20-6-4-5-7-22(20)35-25(27,28)29/h4-9,12,17,30H,10-11,13-15H2,1-3H3/t17-/m1/s1
InChIKeyDLCQPMVLZIKNLC-QGZVFWFLSA-N
MW528.96 g/mol
LogP6.26
Rot. Bonds7

About tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate

tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate (PubChem CID 137457195) has the molecular formula C25H28ClF3N2O5 and a molecular weight of 528.96 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate
PubChem CID137457195
Molecular FormulaC25H28ClF3N2O5
Molecular Weight528.96 g/mol
Exact Mass528.16
IUPAC Nametert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1COCNc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H28ClF3N2O5/c1-24(2,3)36-23(33)31-11-10-18(32)13-17(31)14-34-15-30-16-8-9-19(21(26)12-16)20-6-4-5-7-22(20)35-25(27,28)29/h4-9,12,17,30H,10-11,13-15H2,1-3H3/t17-/m1/s1
InChIKeyDLCQPMVLZIKNLC-QGZVFWFLSA-N
XLogP6.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide
CID 146648979
1-(3-aminopropanoyl)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxamide
CID 135389535
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 130292250
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]formamide
CID 130293163
(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
CID 162611326
[2-[2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-methylcarbamic acid
CID 135389516
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[[benzyl(methyl)amino]methyl]-4-oxopiperidine-1-carboxylate
CID 141444126
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide
CID 137454143
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate (CID 137457195) is tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1COCNc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is DLCQPMVLZIKNLC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28ClF3N2O5/c1-24(2,3)36-23(33)31-11-10-18(32)13-17(31)14-34-15-30-16-8-9-19(21(26)12-16)20-6-4-5-7-22(20)35-25(27,28)29/h4-9,12,17,30H,10-11,13-15H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate?
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 528.96 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 137457195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).