methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride

C28H25ClF8N2O6 — CID 87129169

IUPACmethyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(c2ccc(OC(F)(F)F)cc2F)C1.COC(=O)c1ccnc(-c2ccc(OC(F)(F)F)cc2F)c1.Cl
InChIInChI=1S/C14H15F4NO3.C14H9F4NO3.ClH/c2*1-21-13(20)8-4-5-19-12(6-8)10-3-2-9(7-11(10)15)22-14(16,17)18;/h2-3,7-8,12,19H,4-6H2,1H3;2-7H,1H3;1H
InChIKeyVPVBYMUXYJJGLZ-UHFFFAOYSA-N
MW672.95 g/mol
LogP6.93
Rot. Bonds6

About methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride

methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride (PubChem CID 87129169) has the molecular formula C28H25ClF8N2O6 and a molecular weight of 672.95 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride
PubChem CID87129169
Molecular FormulaC28H25ClF8N2O6
Molecular Weight672.95 g/mol
Exact Mass672.13
IUPAC Namemethyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCNC(c2ccc(OC(F)(F)F)cc2F)C1.COC(=O)c1ccnc(-c2ccc(OC(F)(F)F)cc2F)c1.Cl
InChIInChI=1S/C14H15F4NO3.C14H9F4NO3.ClH/c2*1-21-13(20)8-4-5-19-12(6-8)10-3-2-9(7-11(10)15)22-14(16,17)18;/h2-3,7-8,12,19H,4-6H2,1H3;2-7H,1H3;1H
InChIKeyVPVBYMUXYJJGLZ-UHFFFAOYSA-N
XLogP6.93
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
US11866436, Example 116
CID 164915063
US11866436, Example 93
CID 164915133
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
3-chloro-2,6-dimethyl-5-[6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44523846
3-chloro-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529107
3-bromo-2,6-dimethyl-5-[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529500
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 56965339
5,7-difluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616120
6,7-difluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67616993
7-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67617142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride (CID 87129169) is methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride is COC(=O)C1CCNC(c2ccc(OC(F)(F)F)cc2F)C1.COC(=O)c1ccnc(-c2ccc(OC(F)(F)F)cc2F)c1.Cl.
What is the InChIKey of methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride?
The InChIKey is VPVBYMUXYJJGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO3.C14H9F4NO3.ClH/c2*1-21-13(20)8-4-5-19-12(6-8)10-3-2-9(7-11(10)15)22-14(16,17)18;/h2-3,7-8,12,19H,4-6H2,1H3;2-7H,1H3;1H.
What are the key properties of methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride?
methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride has a molecular weight of 672.95 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxylate;methyl 2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 87129169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).