1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one

C21H21F3N4O3 — CID 166557403

IUPAC1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cnnc1CC1(c2cccc(-c3cc(C(F)(F)F)cn(CCO)c3=O)c2)COC1
InChIInChI=1S/C21H21F3N4O3/c1-27-13-25-26-18(27)9-20(11-31-12-20)15-4-2-3-14(7-15)17-8-16(21(22,23)24)10-28(5-6-29)19(17)30/h2-4,7-8,10,13,29H,5-6,9,11-12H2,1H3
InChIKeyPEJCGPCDPOISJA-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.17
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one

1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 166557403) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID166557403
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cnnc1CC1(c2cccc(-c3cc(C(F)(F)F)cn(CCO)c3=O)c2)COC1
InChIInChI=1S/C21H21F3N4O3/c1-27-13-25-26-18(27)9-20(11-31-12-20)15-4-2-3-14(7-15)17-8-16(21(22,23)24)10-28(5-6-29)19(17)30/h2-4,7-8,10,13,29H,5-6,9,11-12H2,1H3
InChIKeyPEJCGPCDPOISJA-UHFFFAOYSA-N
XLogP2.17
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one (CID 166557403) is 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one is Cn1cnnc1CC1(c2cccc(-c3cc(C(F)(F)F)cn(CCO)c3=O)c2)COC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is PEJCGPCDPOISJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-27-13-25-26-18(27)9-20(11-31-12-20)15-4-2-3-14(7-15)17-8-16(21(22,23)24)10-28(5-6-29)19(17)30/h2-4,7-8,10,13,29H,5-6,9,11-12H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 434.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 166557403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).