(2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C20H18F5NO3 — CID 6737257

IUPAC(2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F5NO3/c21-16-5-4-13(17(22)11-16)12-29-18(27)26-8-6-19(28,7-9-26)14-2-1-3-15(10-14)20(23,24)25/h1-5,10-11,28H,6-9,12H2
InChIKeyWDJORLIYOSBZLN-UHFFFAOYSA-N
MW415.36 g/mol
LogP4.60
Rot. Bonds3

About (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

(2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 6737257) has the molecular formula C20H18F5NO3 and a molecular weight of 415.36 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID6737257
Molecular FormulaC20H18F5NO3
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name(2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F5NO3/c21-16-5-4-13(17(22)11-16)12-29-18(27)26-8-6-19(28,7-9-26)14-2-1-3-15(10-14)20(23,24)25/h1-5,10-11,28H,6-9,12H2
InChIKeyWDJORLIYOSBZLN-UHFFFAOYSA-N
XLogP4.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 6737257) is (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is O=C(OCc1ccc(F)cc1F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is WDJORLIYOSBZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NO3/c21-16-5-4-13(17(22)11-16)12-29-18(27)26-8-6-19(28,7-9-26)14-2-1-3-15(10-14)20(23,24)25/h1-5,10-11,28H,6-9,12H2.
What are the key properties of (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
(2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 6737257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).