[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

C20H21F3N4O3 — CID 164533410

IUPAC[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(Nc2cnc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)16-9-25-17(10-24-16)26-15-5-7-27(8-6-15)18(28)13-1-3-14(4-2-13)19(29)11-30-12-19/h1-4,9-10,15,29H,5-8,11-12H2,(H,25,26)
InChIKeyMKTBZZJKXGVLAE-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.43
Rot. Bonds4

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 164533410) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID164533410
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccc(C2(O)COC2)cc1)N1CCC(Nc2cnc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)16-9-25-17(10-24-16)26-15-5-7-27(8-6-15)18(28)13-1-3-14(4-2-13)19(29)11-30-12-19/h1-4,9-10,15,29H,5-8,11-12H2,(H,25,26)
InChIKeyMKTBZZJKXGVLAE-UHFFFAOYSA-N
XLogP2.43
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone (CID 164533410) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is O=C(c1ccc(C2(O)COC2)cc1)N1CCC(Nc2cnc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is MKTBZZJKXGVLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)16-9-25-17(10-24-16)26-15-5-7-27(8-6-15)18(28)13-1-3-14(4-2-13)19(29)11-30-12-19/h1-4,9-10,15,29H,5-8,11-12H2,(H,25,26).
What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone?
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 422.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 164533410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).