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

C17H18F6N2O3 — CID 3792100

IUPACethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H18F6N2O3/c1-2-28-14(26)10-4-3-5-25(9-10)15(27)24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h6-8,10H,2-5,9H2,1H3,(H,24,27)
InChIKeyDFMAQERQLBIQGD-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.53
Rot. Bonds3

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

ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate (PubChem CID 3792100) has the molecular formula C17H18F6N2O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
PubChem CID3792100
Molecular FormulaC17H18F6N2O3
Molecular Weight412.33 g/mol
Exact Mass412.12
IUPAC Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H18F6N2O3/c1-2-28-14(26)10-4-3-5-25(9-10)15(27)24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h6-8,10H,2-5,9H2,1H3,(H,24,27)
InChIKeyDFMAQERQLBIQGD-UHFFFAOYSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3641526
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
ethyl 1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]piperidine-3-carboxylate
CID 47014440
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate (CID 3792100) is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is DFMAQERQLBIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O3/c1-2-28-14(26)10-4-3-5-25(9-10)15(27)24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h6-8,10H,2-5,9H2,1H3,(H,24,27).
What are the key properties of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate?
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 3792100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).