ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate

C22H23F3N2O3 — CID 71086529

IUPACethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H23F3N2O3/c1-2-30-20(28)17-6-4-12-27(14-17)21(29)26-19-10-8-15(9-11-19)16-5-3-7-18(13-16)22(23,24)25/h3,5,7-11,13,17H,2,4,6,12,14H2,1H3,(H,26,29)
InChIKeyCSDILKWFTHSMAP-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.18
Rot. Bonds4

About ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate

ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate (PubChem CID 71086529) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
PubChem CID71086529
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Nameethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H23F3N2O3/c1-2-30-20(28)17-6-4-12-27(14-17)21(29)26-19-10-8-15(9-11-19)16-5-3-7-18(13-16)22(23,24)25/h3,5,7-11,13,17H,2,4,6,12,14H2,1H3,(H,26,29)
InChIKeyCSDILKWFTHSMAP-UHFFFAOYSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
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-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941
ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate
CID 58874811
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate (CID 71086529) is ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is CSDILKWFTHSMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-2-30-20(28)17-6-4-12-27(14-17)21(29)26-19-10-8-15(9-11-19)16-5-3-7-18(13-16)22(23,24)25/h3,5,7-11,13,17H,2,4,6,12,14H2,1H3,(H,26,29).
What are the key properties of ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate?
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 71086529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).