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

C30H36F6N2O4 — CID 25005023

IUPACtert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C(Cc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36F6N2O4/c1-6-24-16-25(21(12-19-10-8-7-9-11-19)18-37(24)27(40)42-28(2,3)4)38(26(39)41-5)17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h7-11,13-15,21,24-25H,6,12,16-18H2,1-5H3
InChIKeyMTYJNIDUJWMSHL-UHFFFAOYSA-N
MW602.62 g/mol
LogP7.94
Rot. Bonds6

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

tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate (PubChem CID 25005023) has the molecular formula C30H36F6N2O4 and a molecular weight of 602.62 g/mol. Its IUPAC name is tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
PubChem CID25005023
Molecular FormulaC30H36F6N2O4
Molecular Weight602.62 g/mol
Exact Mass602.26
IUPAC Nametert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C(Cc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36F6N2O4/c1-6-24-16-25(21(12-19-10-8-7-9-11-19)18-37(24)27(40)42-28(2,3)4)38(26(39)41-5)17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h7-11,13-15,21,24-25H,6,12,16-18H2,1-5H3
InChIKeyMTYJNIDUJWMSHL-UHFFFAOYSA-N
XLogP7.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate (CID 25005023) is tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C(Cc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
The InChIKey is MTYJNIDUJWMSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N2O4/c1-6-24-16-25(21(12-19-10-8-7-9-11-19)18-37(24)27(40)42-28(2,3)4)38(26(39)41-5)17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h7-11,13-15,21,24-25H,6,12,16-18H2,1-5H3.
What are the key properties of tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate has a molecular weight of 602.62 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 25005023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).