6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine

C20H28BrF3N2O2 — CID 87405208

IUPAC6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine
SMILESCc1nc(Br)ccc1OC1CCC(OC2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H28BrF3N2O2/c1-13-18(7-8-19(21)25-13)28-16-5-3-15(4-6-16)27-17-9-11-26(12-10-17)14(2)20(22,23)24/h7-8,14-17H,3-6,9-12H2,1-2H3
InChIKeyVLHLHWYIQWRXLJ-UHFFFAOYSA-N
MW465.35 g/mol
LogP5.27
Rot. Bonds5

About 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine

6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine (PubChem CID 87405208) has the molecular formula C20H28BrF3N2O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine.

Molecular Properties

Compound Name6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine
PubChem CID87405208
Molecular FormulaC20H28BrF3N2O2
Molecular Weight465.35 g/mol
Exact Mass464.13
IUPAC Name6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine
SMILESCc1nc(Br)ccc1OC1CCC(OC2CCN(C(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H28BrF3N2O2/c1-13-18(7-8-19(21)25-13)28-16-5-3-15(4-6-16)27-17-9-11-26(12-10-17)14(2)20(22,23)24/h7-8,14-17H,3-6,9-12H2,1-2H3
InChIKeyVLHLHWYIQWRXLJ-UHFFFAOYSA-N
XLogP5.27
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxy-6-methylsulfonylpyridine
CID 71224932
propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 53492466
4-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)piperidine
CID 168993350
4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
CID 89388599
1,1,3-trifluoropropan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449911
[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 71491103
3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxyaniline
CID 170327200
2-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxy-8-(trifluoromethyl)quinoline
CID 58948400
1-(1,1,1-trifluoropropan-2-yl)piperidin-4-amine;dihydrochloride
CID 139369273
tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71523611
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851
2,6-dimethyl-3-piperidin-4-yloxypyridine;hydrochloride
CID 154573872

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine?
The IUPAC name of 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine (CID 87405208) is 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine.
What is the SMILES notation for 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine?
The canonical SMILES for 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine is Cc1nc(Br)ccc1OC1CCC(OC2CCN(C(C)C(F)(F)F)CC2)CC1.
What is the InChIKey of 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine?
The InChIKey is VLHLHWYIQWRXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF3N2O2/c1-13-18(7-8-19(21)25-13)28-16-5-3-15(4-6-16)27-17-9-11-26(12-10-17)14(2)20(22,23)24/h7-8,14-17H,3-6,9-12H2,1-2H3.
What are the key properties of 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine?
6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine has a molecular weight of 465.35 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3-[4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine is sourced from PubChem (CID 87405208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).