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

C21H19F6N5O — CID 71495495

IUPAC2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-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-c1ccccn1
InChIInChI=1S/C21H19F6N5O/c1-13-12-31(17-6-5-14(11-29-17)20(22,23)24)9-7-15(13)33-19-10-16(21(25,26)27)30-32(19)18-4-2-3-8-28-18/h2-6,8,10-11,13,15H,7,9,12H2,1H3/t13-,15-/m0/s1
InChIKeyXUDYBVVAKLWMCX-ZFWWWQNUSA-N
MW471.41 g/mol
LogP4.99
Rot. Bonds4

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

2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 71495495) has the molecular formula C21H19F6N5O and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID71495495
Molecular FormulaC21H19F6N5O
Molecular Weight471.41 g/mol
Exact Mass471.15
IUPAC Name2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-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-c1ccccn1
InChIInChI=1S/C21H19F6N5O/c1-13-12-31(17-6-5-14(11-29-17)20(22,23)24)9-7-15(13)33-19-10-16(21(25,26)27)30-32(19)18-4-2-3-8-28-18/h2-6,8,10-11,13,15H,7,9,12H2,1H3/t13-,15-/m0/s1
InChIKeyXUDYBVVAKLWMCX-ZFWWWQNUSA-N
XLogP4.99
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 71495495) is 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-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-c1ccccn1.
What is the InChIKey of 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is XUDYBVVAKLWMCX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H19F6N5O/c1-13-12-31(17-6-5-14(11-29-17)20(22,23)24)9-7-15(13)33-19-10-16(21(25,26)27)30-32(19)18-4-2-3-8-28-18/h2-6,8,10-11,13,15H,7,9,12H2,1H3/t13-,15-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 471.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-methyl-4-[1-pyridin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 71495495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).