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

C21H17F8NO3 — CID 6733966

IUPAC[2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)c(F)c1F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F8NO3/c22-16-12(4-5-15(17(16)23)21(27,28)29)11-33-18(31)30-8-6-19(32,7-9-30)13-2-1-3-14(10-13)20(24,25)26/h1-5,10,32H,6-9,11H2
InChIKeyGJEBEBFAGSECQN-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.62
Rot. Bonds3

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

[2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 6733966) has the molecular formula C21H17F8NO3 and a molecular weight of 483.36 g/mol. Its IUPAC name is [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID6733966
Molecular FormulaC21H17F8NO3
Molecular Weight483.36 g/mol
Exact Mass483.11
IUPAC Name[2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)c(F)c1F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H17F8NO3/c22-16-12(4-5-15(17(16)23)21(27,28)29)11-33-18(31)30-8-6-19(32,7-9-30)13-2-1-3-14(10-13)20(24,25)26/h1-5,10,32H,6-9,11H2
InChIKeyGJEBEBFAGSECQN-UHFFFAOYSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 6733966) is [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is O=C(OCc1ccc(C(F)(F)F)c(F)c1F)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is GJEBEBFAGSECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F8NO3/c22-16-12(4-5-15(17(16)23)21(27,28)29)11-33-18(31)30-8-6-19(32,7-9-30)13-2-1-3-14(10-13)20(24,25)26/h1-5,10,32H,6-9,11H2.
What are the key properties of [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
[2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 483.36 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 6733966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).