tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

C20H28F3N3O3 — CID 155248750

IUPACtert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCNc1cccc(C(F)(F)F)c1N(C=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F3N3O3/c1-19(2,3)29-18(28)25-10-8-14(9-11-25)12-26(13-27)17-15(20(21,22)23)6-5-7-16(17)24-4/h5-7,13-14,24H,8-12H2,1-4H3
InChIKeyTWBMQEALSTXYGZ-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 155248750) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
PubChem CID155248750
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Nametert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCNc1cccc(C(F)(F)F)c1N(C=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28F3N3O3/c1-19(2,3)29-18(28)25-10-8-14(9-11-25)12-26(13-27)17-15(20(21,22)23)6-5-7-16(17)24-4/h5-7,13-14,24H,8-12H2,1-4H3
InChIKeyTWBMQEALSTXYGZ-UHFFFAOYSA-N
XLogP4.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
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 tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (CID 155248750) is tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is CNc1cccc(C(F)(F)F)c1N(C=O)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is TWBMQEALSTXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3/c1-19(2,3)29-18(28)25-10-8-14(9-11-25)12-26(13-27)17-15(20(21,22)23)6-5-7-16(17)24-4/h5-7,13-14,24H,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 415.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[N-formyl-2-(methylamino)-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155248750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).