[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol

C20H16F5N3O2 — CID 155349981

IUPAC[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol
SMILESCC1Cc2noc(-c3ccc(F)cc3F)c2CN1C(O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H16F5N3O2/c1-9-4-17-13(19(30-27-17)12-3-2-10(21)5-14(12)22)8-28(9)20(29)26-11-6-15(23)18(25)16(24)7-11/h2-3,5-7,9,20,26,29H,4,8H2,1H3
InChIKeyIXNQIGZKASVEBA-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.17
Rot. Bonds4

About [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol

[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol (PubChem CID 155349981) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol
PubChem CID155349981
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol
SMILESCC1Cc2noc(-c3ccc(F)cc3F)c2CN1C(O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H16F5N3O2/c1-9-4-17-13(19(30-27-17)12-3-2-10(21)5-14(12)22)8-28(9)20(29)26-11-6-15(23)18(25)16(24)7-11/h2-3,5-7,9,20,26,29H,4,8H2,1H3
InChIKeyIXNQIGZKASVEBA-UHFFFAOYSA-N
XLogP4.17
TPSA61.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol?
The IUPAC name of [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol (CID 155349981) is [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol.
What is the SMILES notation for [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol?
The canonical SMILES for [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol is CC1Cc2noc(-c3ccc(F)cc3F)c2CN1C(O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol?
The InChIKey is IXNQIGZKASVEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-9-4-17-13(19(30-27-17)12-3-2-10(21)5-14(12)22)8-28(9)20(29)26-11-6-15(23)18(25)16(24)7-11/h2-3,5-7,9,20,26,29H,4,8H2,1H3.
What are the key properties of [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol?
[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol has a molecular weight of 425.36 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(3,4,5-trifluoroanilino)methanol is sourced from PubChem (CID 155349981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).