[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C20H15ClF3N3O5 — CID 136500645

IUPAC[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCc2noc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C20H15ClF3N3O5/c21-13-5-11(15(28)6-16(13)29)18-12-8-27(4-3-14(12)26-32-18)19(30)10-1-2-17(25-7-10)31-9-20(22,23)24/h1-2,5-7,28-29H,3-4,8-9H2
InChIKeyAPCBNTDKPKDUFP-UHFFFAOYSA-N
MW469.80 g/mol
LogP3.94
Rot. Bonds4

About [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 136500645) has the molecular formula C20H15ClF3N3O5 and a molecular weight of 469.80 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID136500645
Molecular FormulaC20H15ClF3N3O5
Molecular Weight469.80 g/mol
Exact Mass469.07
IUPAC Name[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCc2noc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C20H15ClF3N3O5/c21-13-5-11(15(28)6-16(13)29)18-12-8-27(4-3-14(12)26-32-18)19(30)10-1-2-17(25-7-10)31-9-20(22,23)24/h1-2,5-7,28-29H,3-4,8-9H2
InChIKeyAPCBNTDKPKDUFP-UHFFFAOYSA-N
XLogP3.94
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.80
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 136500765
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone
CID 136500773
(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500428
(4-amino-3-methoxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500626
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanone
CID 136500480
(3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500654
4-chloro-6-[5-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500448
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 55879030
4-chloro-6-[5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 135894508
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55507539
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
4-chloro-6-[5-[(4-propoxyphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500491

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 136500645) is [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is O=C(c1ccc(OCC(F)(F)F)nc1)N1CCc2noc(-c3cc(Cl)c(O)cc3O)c2C1.
What is the InChIKey of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is APCBNTDKPKDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O5/c21-13-5-11(15(28)6-16(13)29)18-12-8-27(4-3-14(12)26-32-18)19(30)10-1-2-17(25-7-10)31-9-20(22,23)24/h1-2,5-7,28-29H,3-4,8-9H2.
What are the key properties of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 469.80 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 136500645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).