[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H20F3N5O2 — CID 126762666

IUPAC[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1C2CC([C@@H](Oc3ccc(C(F)(F)F)nc3)C2)N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H20F3N5O2/c1-13-14-10-18(19(11-14)32-15-6-7-20(26-12-15)22(23,24)25)29(13)21(31)16-4-2-3-5-17(16)30-27-8-9-28-30/h2-9,12-14,18-19H,10-11H2,1H3/t13?,14?,18?,19-/m0/s1
InChIKeyJNIAPYYSPNGQBJ-QHQSXHFQSA-N
MW443.43 g/mol
LogP3.75
Rot. Bonds4

About [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 126762666) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID126762666
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1C2CC([C@@H](Oc3ccc(C(F)(F)F)nc3)C2)N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H20F3N5O2/c1-13-14-10-18(19(11-14)32-15-6-7-20(26-12-15)22(23,24)25)29(13)21(31)16-4-2-3-5-17(16)30-27-8-9-28-30/h2-9,12-14,18-19H,10-11H2,1H3/t13?,14?,18?,19-/m0/s1
InChIKeyJNIAPYYSPNGQBJ-QHQSXHFQSA-N
XLogP3.75
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 126762666) is [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is CC1C2CC([C@@H](Oc3ccc(C(F)(F)F)nc3)C2)N1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JNIAPYYSPNGQBJ-QHQSXHFQSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13-14-10-18(19(11-14)32-15-6-7-20(26-12-15)22(23,24)25)29(13)21(31)16-4-2-3-5-17(16)30-27-8-9-28-30/h2-9,12-14,18-19H,10-11H2,1H3/t13?,14?,18?,19-/m0/s1.
What are the key properties of [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 443.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 126762666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).