4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one

C19H17F3N2O3 — CID 158451550

IUPAC4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one
SMILESCOc1ncc(-c2cc(C(F)(F)F)cc3c2C=NC3)cc1C(=O)CCCO
InChIInChI=1S/C19H17F3N2O3/c1-27-18-15(17(26)3-2-4-25)6-12(9-24-18)14-7-13(19(20,21)22)5-11-8-23-10-16(11)14/h5-7,9-10,25H,2-4,8H2,1H3
InChIKeyHEBDCVDYOGKWOI-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.66
Rot. Bonds6

About 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one

4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one (PubChem CID 158451550) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one
PubChem CID158451550
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one
SMILESCOc1ncc(-c2cc(C(F)(F)F)cc3c2C=NC3)cc1C(=O)CCCO
InChIInChI=1S/C19H17F3N2O3/c1-27-18-15(17(26)3-2-4-25)6-12(9-24-18)14-7-13(19(20,21)22)5-11-8-23-10-16(11)14/h5-7,9-10,25H,2-4,8H2,1H3
InChIKeyHEBDCVDYOGKWOI-UHFFFAOYSA-N
XLogP3.66
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one?
The IUPAC name of 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one (CID 158451550) is 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one.
What is the SMILES notation for 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one?
The canonical SMILES for 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one is COc1ncc(-c2cc(C(F)(F)F)cc3c2C=NC3)cc1C(=O)CCCO.
What is the InChIKey of 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one?
The InChIKey is HEBDCVDYOGKWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-27-18-15(17(26)3-2-4-25)6-12(9-24-18)14-7-13(19(20,21)22)5-11-8-23-10-16(11)14/h5-7,9-10,25H,2-4,8H2,1H3.
What are the key properties of 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one?
4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one has a molecular weight of 378.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-methoxy-5-[6-(trifluoromethyl)-1H-isoindol-4-yl]-3-pyridinyl]butan-1-one is sourced from PubChem (CID 158451550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).