tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate

C20H27F3N2O4 — CID 86719530

IUPACtert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C20H27F3N2O4/c1-12-15(17(26)28-5)10-13(20(21,22)23)11-16(12)24-14-6-8-25(9-7-14)18(27)29-19(2,3)4/h10-11,14,24H,6-9H2,1-5H3
InChIKeyMDDHNQNMLUTDNW-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 86719530) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID86719530
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C20H27F3N2O4/c1-12-15(17(26)28-5)10-13(20(21,22)23)11-16(12)24-14-6-8-25(9-7-14)18(27)29-19(2,3)4/h10-11,14,24H,6-9H2,1-5H3
InChIKeyMDDHNQNMLUTDNW-UHFFFAOYSA-N
XLogP4.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
CID 123488371
CID 123488371
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate
CID 174775725
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
tert-butyl 4-[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]anilino]piperidine-1-carboxylate;[2-methoxycarbonyl-4-[2-(trifluoromethyl)phenoxy]phenyl]azanium;chloride
CID 160504542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 86719530) is tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate is COC(=O)c1cc(C(F)(F)F)cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is MDDHNQNMLUTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-12-15(17(26)28-5)10-13(20(21,22)23)11-16(12)24-14-6-8-25(9-7-14)18(27)29-19(2,3)4/h10-11,14,24H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 86719530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).