2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine

C24H26F6N2O3 — CID 88989510

IUPAC2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCC[C@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2C2(C)OCCO2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H26F6N2O3/c1-3-17-13-18(8-9-32(17)21-7-5-16(14-31-21)24(28,29)30)35-20-6-4-15(23(25,26)27)12-19(20)22(2)33-10-11-34-22/h4-7,12,14,17-18H,3,8-11,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyGEHLNSRQUZTZKJ-ROUUACIJSA-N
MW504.47 g/mol
LogP6.17
Rot. Bonds5

About 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 88989510) has the molecular formula C24H26F6N2O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID88989510
Molecular FormulaC24H26F6N2O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC Name2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCC[C@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2C2(C)OCCO2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H26F6N2O3/c1-3-17-13-18(8-9-32(17)21-7-5-16(14-31-21)24(28,29)30)35-20-6-4-15(23(25,26)27)12-19(20)22(2)33-10-11-34-22/h4-7,12,14,17-18H,3,8-11,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyGEHLNSRQUZTZKJ-ROUUACIJSA-N
XLogP6.17
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methyl-1,3-dioxolane
CID 83949742
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
3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 23159145
2-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-2-methyl-1,3-dioxolane
CID 161308899
O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
CID 76565790
2-[4-[1-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59356390
[1-(5-tert-butyl-2-pyridinyl)-4-ethylpiperidin-2-yl]methanamine
CID 107875205
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 24854731
(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
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 24855588

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 88989510) is 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine is CC[C@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2C2(C)OCCO2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is GEHLNSRQUZTZKJ-ROUUACIJSA-N. The full InChI is InChI=1S/C24H26F6N2O3/c1-3-17-13-18(8-9-32(17)21-7-5-16(14-31-21)24(28,29)30)35-20-6-4-15(23(25,26)27)12-19(20)22(2)33-10-11-34-22/h4-7,12,14,17-18H,3,8-11,13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 504.47 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-ethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 88989510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).