(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

C21H23F3N2O2 — CID 91625430

IUPAC(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccn3)C2)cc1
InChIInChI=1S/C21H23F3N2O2/c1-20(2,3)15-6-4-14(5-7-15)19(27)26-11-9-17(13-26)28-18-12-16(8-10-25-18)21(22,23)24/h4-8,10,12,17H,9,11,13H2,1-3H3
InChIKeyARFHYGQNYYIXOH-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.69
Rot. Bonds3

About (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 91625430) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
PubChem CID91625430
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccn3)C2)cc1
InChIInChI=1S/C21H23F3N2O2/c1-20(2,3)15-6-4-14(5-7-15)19(27)26-11-9-17(13-26)28-18-12-16(8-10-25-18)21(22,23)24/h4-8,10,12,17H,9,11,13H2,1-3H3
InChIKeyARFHYGQNYYIXOH-UHFFFAOYSA-N
XLogP4.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(trifluoromethoxy)phenyl]-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738209
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432
(4-tert-butylphenyl)-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]methanone
CID 129417459
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713
phenyl-[2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]phenyl]methanone
CID 91625422
[4-(dimethylamino)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251458
[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251486
2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
(3,5-dimethylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251303
3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 91625419

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (CID 91625430) is (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccn3)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The InChIKey is ARFHYGQNYYIXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-20(2,3)15-6-4-14(5-7-15)19(27)26-11-9-17(13-26)28-18-12-16(8-10-25-18)21(22,23)24/h4-8,10,12,17H,9,11,13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 392.42 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91625430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).