2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine

C22H20F6N4O — CID 71495595

IUPAC2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C22H20F6N4O/c1-14-13-31(19-8-7-15(12-29-19)21(23,24)25)10-9-17(14)33-20-11-18(22(26,27)28)30-32(20)16-5-3-2-4-6-16/h2-8,11-12,14,17H,9-10,13H2,1H3/t14-,17-/m0/s1
InChIKeyIGUGDVAAFBWDKD-YOEHRIQHSA-N
MW470.42 g/mol
LogP5.60
Rot. Bonds4

About 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 71495595) has the molecular formula C22H20F6N4O and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID71495595
Molecular FormulaC22H20F6N4O
Molecular Weight470.42 g/mol
Exact Mass470.15
IUPAC Name2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Oc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C22H20F6N4O/c1-14-13-31(19-8-7-15(12-29-19)21(23,24)25)10-9-17(14)33-20-11-18(22(26,27)28)30-32(20)16-5-3-2-4-6-16/h2-8,11-12,14,17H,9-10,13H2,1H3/t14-,17-/m0/s1
InChIKeyIGUGDVAAFBWDKD-YOEHRIQHSA-N
XLogP5.60
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]methanol
CID 76901141
2-[4-[1-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59356390
2-[4-[5-(3,5-difluorophenyl)-1-(1,3-dioxolan-2-ylmethyl)pyrazol-3-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 66791365
(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 71495693
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
5-methoxy-2-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypyrimidine
CID 163345898
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
N-benzyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine
CID 119111040
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
benzyl 2-[2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
CID 174648293

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 71495595) is 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine is C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Oc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is IGUGDVAAFBWDKD-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H20F6N4O/c1-14-13-31(19-8-7-15(12-29-19)21(23,24)25)10-9-17(14)33-20-11-18(22(26,27)28)30-32(20)16-5-3-2-4-6-16/h2-8,11-12,14,17H,9-10,13H2,1H3/t14-,17-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 470.42 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 71495595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).