2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine

C22H23F6NO3 — CID 154547622

IUPAC2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine
SMILESCOCOc1cc(C(F)(F)F)ccc1OC1CCCC(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F6NO3/c1-30-13-31-20-11-15(21(23,24)25)7-10-19(20)32-17-4-2-3-14(5-8-17)18-9-6-16(12-29-18)22(26,27)28/h6-7,9-12,14,17H,2-5,8,13H2,1H3
InChIKeyDCZYMYQHMOUIDM-UHFFFAOYSA-N
MW463.42 g/mol
LogP6.60
Rot. Bonds6

About 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine

2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine (PubChem CID 154547622) has the molecular formula C22H23F6NO3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine
PubChem CID154547622
Molecular FormulaC22H23F6NO3
Molecular Weight463.42 g/mol
Exact Mass463.16
IUPAC Name2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine
SMILESCOCOc1cc(C(F)(F)F)ccc1OC1CCCC(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F6NO3/c1-30-13-31-20-11-15(21(23,24)25)7-10-19(20)32-17-4-2-3-14(5-8-17)18-9-6-16(12-29-18)22(26,27)28/h6-7,9-12,14,17H,2-5,8,13H2,1H3
InChIKeyDCZYMYQHMOUIDM-UHFFFAOYSA-N
XLogP6.60
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene
CID 143115690
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine
CID 154558513
O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
CID 76565790
4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 171115863
bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
CID 162095858
2-cyclohexyloxy-4-(trifluoromethyl)aniline
CID 162679508
N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 24854731
5-tert-butyl-2-cyclohexylpyridine
CID 58094026
(1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 160947882
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477902

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine (CID 154547622) is 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine is COCOc1cc(C(F)(F)F)ccc1OC1CCCC(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine?
The InChIKey is DCZYMYQHMOUIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO3/c1-30-13-31-20-11-15(21(23,24)25)7-10-19(20)32-17-4-2-3-14(5-8-17)18-9-6-16(12-29-18)22(26,27)28/h6-7,9-12,14,17H,2-5,8,13H2,1H3.
What are the key properties of 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine?
2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine has a molecular weight of 463.42 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 154547622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).