ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate

C17H19F6N3O3 — CID 3451027

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F6N3O3/c1-2-29-15(28)26-5-3-12(4-6-26)24-14(27)25-13-8-10(16(18,19)20)7-11(9-13)17(21,22)23/h7-9,12H,2-6H2,1H3,(H2,24,25,27)
InChIKeyVZUIAKJKYKORGA-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.47
Rot. Bonds3

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 3451027) has the molecular formula C17H19F6N3O3 and a molecular weight of 427.35 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID3451027
Molecular FormulaC17H19F6N3O3
Molecular Weight427.35 g/mol
Exact Mass427.13
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F6N3O3/c1-2-29-15(28)26-5-3-12(4-6-26)24-14(27)25-13-8-10(16(18,19)20)7-11(9-13)17(21,22)23/h7-9,12H,2-6H2,1H3,(H2,24,25,27)
InChIKeyVZUIAKJKYKORGA-UHFFFAOYSA-N
XLogP4.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate (CID 3451027) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is VZUIAKJKYKORGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N3O3/c1-2-29-15(28)26-5-3-12(4-6-26)24-14(27)25-13-8-10(16(18,19)20)7-11(9-13)17(21,22)23/h7-9,12H,2-6H2,1H3,(H2,24,25,27).
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 427.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3451027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).