[4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol

C19H18F6N2O4 — CID 175392858

IUPAC[4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol
SMILESOCC1(Nc2ncc(CCOC(F)(F)F)cc2OC(F)F)COCc2c(F)cccc21
InChIInChI=1S/C19H18F6N2O4/c20-14-3-1-2-13-12(14)8-29-10-18(13,9-28)27-16-15(31-17(21)22)6-11(7-26-16)4-5-30-19(23,24)25/h1-3,6-7,17,28H,4-5,8-10H2,(H,26,27)
InChIKeyIXIDBVWHQSLFGM-UHFFFAOYSA-N
MW452.35 g/mol
LogP3.73
Rot. Bonds8

About [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol

[4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol (PubChem CID 175392858) has the molecular formula C19H18F6N2O4 and a molecular weight of 452.35 g/mol. Its IUPAC name is [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol.

Molecular Properties

Compound Name[4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol
PubChem CID175392858
Molecular FormulaC19H18F6N2O4
Molecular Weight452.35 g/mol
Exact Mass452.12
IUPAC Name[4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol
SMILESOCC1(Nc2ncc(CCOC(F)(F)F)cc2OC(F)F)COCc2c(F)cccc21
InChIInChI=1S/C19H18F6N2O4/c20-14-3-1-2-13-12(14)8-29-10-18(13,9-28)27-16-15(31-17(21)22)6-11(7-26-16)4-5-30-19(23,24)25/h1-3,6-7,17,28H,4-5,8-10H2,(H,26,27)
InChIKeyIXIDBVWHQSLFGM-UHFFFAOYSA-N
XLogP3.73
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol?
The IUPAC name of [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol (CID 175392858) is [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol.
What is the SMILES notation for [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol?
The canonical SMILES for [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol is OCC1(Nc2ncc(CCOC(F)(F)F)cc2OC(F)F)COCc2c(F)cccc21.
What is the InChIKey of [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol?
The InChIKey is IXIDBVWHQSLFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O4/c20-14-3-1-2-13-12(14)8-29-10-18(13,9-28)27-16-15(31-17(21)22)6-11(7-26-16)4-5-30-19(23,24)25/h1-3,6-7,17,28H,4-5,8-10H2,(H,26,27).
What are the key properties of [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol?
[4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol has a molecular weight of 452.35 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(difluoromethoxy)-5-[2-(trifluoromethoxy)ethyl]-2-pyridinyl]amino]-8-fluoro-1,3-dihydroisochromen-4-yl]methanol is sourced from PubChem (CID 175392858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).