tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate

C21H26F6N2O3 — CID 59447804

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F6N2O3/c1-18(2,3)32-17(31)29-7-5-19(4,6-8-29)16(30)28-12-13-9-14(20(22,23)24)11-15(10-13)21(25,26)27/h9-11H,5-8,12H2,1-4H3,(H,28,30)
InChIKeyRJBSHEJFEOGFPX-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate (PubChem CID 59447804) has the molecular formula C21H26F6N2O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate
PubChem CID59447804
Molecular FormulaC21H26F6N2O3
Molecular Weight468.44 g/mol
Exact Mass468.18
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F6N2O3/c1-18(2,3)32-17(31)29-7-5-19(4,6-8-29)16(30)28-12-13-9-14(20(22,23)24)11-15(10-13)21(25,26)27/h9-11H,5-8,12H2,1-4H3,(H,28,30)
InChIKeyRJBSHEJFEOGFPX-UHFFFAOYSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate (CID 59447804) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is RJBSHEJFEOGFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N2O3/c1-18(2,3)32-17(31)29-7-5-19(4,6-8-29)16(30)28-12-13-9-14(20(22,23)24)11-15(10-13)21(25,26)27/h9-11H,5-8,12H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 59447804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).