4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one

C20H21F3N2O3 — CID 147346283

IUPAC4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCOCC3=O)cc2)c1CO
InChIInChI=1S/C20H21F3N2O3/c1-13-9-17(20(21,22)23)24-19(16(13)11-26)15-5-3-14(4-6-15)10-25-7-2-8-28-12-18(25)27/h3-6,9,26H,2,7-8,10-12H2,1H3
InChIKeyDEMMMBQNBCPRKA-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.32
Rot. Bonds4

About 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one

4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one (PubChem CID 147346283) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one
PubChem CID147346283
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCOCC3=O)cc2)c1CO
InChIInChI=1S/C20H21F3N2O3/c1-13-9-17(20(21,22)23)24-19(16(13)11-26)15-5-3-14(4-6-15)10-25-7-2-8-28-12-18(25)27/h3-6,9,26H,2,7-8,10-12H2,1H3
InChIKeyDEMMMBQNBCPRKA-UHFFFAOYSA-N
XLogP3.32
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one (CID 147346283) is 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one is Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCCOCC3=O)cc2)c1CO.
What is the InChIKey of 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one?
The InChIKey is DEMMMBQNBCPRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-13-9-17(20(21,22)23)24-19(16(13)11-26)15-5-3-14(4-6-15)10-25-7-2-8-28-12-18(25)27/h3-6,9,26H,2,7-8,10-12H2,1H3.
What are the key properties of 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one?
4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one has a molecular weight of 394.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 147346283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).