tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate

C30H36F6N2O5 — CID 25005368

IUPACtert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC(Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36F6N2O5/c1-28(2,3)43-27(40)38-24(13-19-9-7-6-8-10-19)15-23(16-25(38)18-41-4)37(26(39)42-5)17-20-11-21(29(31,32)33)14-22(12-20)30(34,35)36/h6-12,14,23-25H,13,15-18H2,1-5H3
InChIKeyKZSIIHIKNCQPDG-UHFFFAOYSA-N
MW618.62 g/mol
LogP7.32
Rot. Bonds7

About tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate

tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 25005368) has the molecular formula C30H36F6N2O5 and a molecular weight of 618.62 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate
PubChem CID25005368
Molecular FormulaC30H36F6N2O5
Molecular Weight618.62 g/mol
Exact Mass618.25
IUPAC Nametert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC(Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36F6N2O5/c1-28(2,3)43-27(40)38-24(13-19-9-7-6-8-10-19)15-23(16-25(38)18-41-4)37(26(39)42-5)17-20-11-21(29(31,32)33)14-22(12-20)30(34,35)36/h6-12,14,23-25H,13,15-18H2,1-5H3
InChIKeyKZSIIHIKNCQPDG-UHFFFAOYSA-N
XLogP7.32
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate (CID 25005368) is tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate is COCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC(Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is KZSIIHIKNCQPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N2O5/c1-28(2,3)43-27(40)38-24(13-19-9-7-6-8-10-19)15-23(16-25(38)18-41-4)37(26(39)42-5)17-20-11-21(29(31,32)33)14-22(12-20)30(34,35)36/h6-12,14,23-25H,13,15-18H2,1-5H3.
What are the key properties of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate?
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 618.62 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 25005368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).