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

C21H26F6N2O4 — CID 25004346

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1CC
InChIInChI=1S/C21H26F6N2O4/c1-4-16-11-17(6-7-28(16)19(31)33-5-2)29(18(30)32-3)12-13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,16-17H,4-7,11-12H2,1-3H3
InChIKeyBGUNSKRFKYJXJK-UHFFFAOYSA-N
MW484.44 g/mol
LogP5.69
Rot. Bonds5

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate (PubChem CID 25004346) has the molecular formula C21H26F6N2O4 and a molecular weight of 484.44 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
PubChem CID25004346
Molecular FormulaC21H26F6N2O4
Molecular Weight484.44 g/mol
Exact Mass484.18
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1CC
InChIInChI=1S/C21H26F6N2O4/c1-4-16-11-17(6-7-28(16)19(31)33-5-2)29(18(30)32-3)12-13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,16-17H,4-7,11-12H2,1-3H3
InChIKeyBGUNSKRFKYJXJK-UHFFFAOYSA-N
XLogP5.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate (CID 25004346) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate is CCOC(=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
The InChIKey is BGUNSKRFKYJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N2O4/c1-4-16-11-17(6-7-28(16)19(31)33-5-2)29(18(30)32-3)12-13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h8-10,16-17H,4-7,11-12H2,1-3H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate has a molecular weight of 484.44 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 25004346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).