2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine

C20H24F6N4O — CID 71495493

IUPAC2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCCCn1nc(C(F)(F)F)cc1O[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1C
InChIInChI=1S/C20H24F6N4O/c1-3-4-8-30-18(10-16(28-30)20(24,25)26)31-15-7-9-29(12-13(15)2)17-6-5-14(11-27-17)19(21,22)23/h5-6,10-11,13,15H,3-4,7-9,12H2,1-2H3/t13-,15-/m0/s1
InChIKeyVJNQLYFSNAQEBH-ZFWWWQNUSA-N
MW450.43 g/mol
LogP5.41
Rot. Bonds6

About 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 71495493) has the molecular formula C20H24F6N4O and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID71495493
Molecular FormulaC20H24F6N4O
Molecular Weight450.43 g/mol
Exact Mass450.19
IUPAC Name2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCCCn1nc(C(F)(F)F)cc1O[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1C
InChIInChI=1S/C20H24F6N4O/c1-3-4-8-30-18(10-16(28-30)20(24,25)26)31-15-7-9-29(12-13(15)2)17-6-5-14(11-27-17)19(21,22)23/h5-6,10-11,13,15H,3-4,7-9,12H2,1-2H3/t13-,15-/m0/s1
InChIKeyVJNQLYFSNAQEBH-ZFWWWQNUSA-N
XLogP5.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 71495493) is 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine is CCCCn1nc(C(F)(F)F)cc1O[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1C.
What is the InChIKey of 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is VJNQLYFSNAQEBH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H24F6N4O/c1-3-4-8-30-18(10-16(28-30)20(24,25)26)31-15-7-9-29(12-13(15)2)17-6-5-14(11-27-17)19(21,22)23/h5-6,10-11,13,15H,3-4,7-9,12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 450.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 71495493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).