(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

C22H23F3N4O3 — CID 95831773

IUPAC(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CC[C@H](c3cc(CCOc4cccc(C(F)(F)F)c4)[nH]n3)C2)on1
InChIInChI=1S/C22H23F3N4O3/c1-2-16-12-20(32-28-16)21(30)29-8-6-14(13-29)19-11-17(26-27-19)7-9-31-18-5-3-4-15(10-18)22(23,24)25/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyJJIOQSMEBUTMFJ-AWEZNQCLSA-N
MW448.45 g/mol
LogP4.23
Rot. Bonds7

About (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 95831773) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID95831773
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CC[C@H](c3cc(CCOc4cccc(C(F)(F)F)c4)[nH]n3)C2)on1
InChIInChI=1S/C22H23F3N4O3/c1-2-16-12-20(32-28-16)21(30)29-8-6-14(13-29)19-11-17(26-27-19)7-9-31-18-5-3-4-15(10-18)22(23,24)25/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyJJIOQSMEBUTMFJ-AWEZNQCLSA-N
XLogP4.23
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (CID 95831773) is (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is CCc1cc(C(=O)N2CC[C@H](c3cc(CCOc4cccc(C(F)(F)F)c4)[nH]n3)C2)on1.
What is the InChIKey of (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is JJIOQSMEBUTMFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-2-16-12-20(32-28-16)21(30)29-8-6-14(13-29)19-11-17(26-27-19)7-9-31-18-5-3-4-15(10-18)22(23,24)25/h3-5,10-12,14H,2,6-9,13H2,1H3,(H,26,27)/t14-/m0/s1.
What are the key properties of (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 448.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95831773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).