ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate

C16H19F4N3O4 — CID 118396015

IUPACethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C16H19F4N3O4/c1-2-26-15(25)23-7-5-10(6-8-23)21-14(24)22-11-3-4-13(12(17)9-11)27-16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,24)
InChIKeyBABUSVPCCWYOPF-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.47
Rot. Bonds4

About ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate

ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 118396015) has the molecular formula C16H19F4N3O4 and a molecular weight of 393.34 g/mol. Its IUPAC name is ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID118396015
Molecular FormulaC16H19F4N3O4
Molecular Weight393.34 g/mol
Exact Mass393.13
IUPAC Nameethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C16H19F4N3O4/c1-2-26-15(25)23-7-5-10(6-8-23)21-14(24)22-11-3-4-13(12(17)9-11)27-16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,24)
InChIKeyBABUSVPCCWYOPF-UHFFFAOYSA-N
XLogP3.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate (CID 118396015) is ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is BABUSVPCCWYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N3O4/c1-2-26-15(25)23-7-5-10(6-8-23)21-14(24)22-11-3-4-13(12(17)9-11)27-16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,24).
What are the key properties of ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 393.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 118396015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).