(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one

C17H16F5N3O2 — CID 23645936

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2c(noc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C17H16F5N3O2/c18-10-1-2-13(19)9(5-10)6-11(23)7-15(26)25-4-3-12-14(8-25)24-27-16(12)17(20,21)22/h1-2,5,11H,3-4,6-8,23H2/t11-/m1/s1
InChIKeyLQNXSVUCRBBYHQ-LLVKDONJSA-N
MW389.32 g/mol
LogP2.82
Rot. Bonds4

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one (PubChem CID 23645936) has the molecular formula C17H16F5N3O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
PubChem CID23645936
Molecular FormulaC17H16F5N3O2
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2c(noc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C17H16F5N3O2/c18-10-1-2-13(19)9(5-10)6-11(23)7-15(26)25-4-3-12-14(8-25)24-27-16(12)17(20,21)22/h1-2,5,11H,3-4,6-8,23H2/t11-/m1/s1
InChIKeyLQNXSVUCRBBYHQ-LLVKDONJSA-N
XLogP2.82
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one (CID 23645936) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2c(noc2C(F)(F)F)C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
The InChIKey is LQNXSVUCRBBYHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16F5N3O2/c18-10-1-2-13(19)9(5-10)6-11(23)7-15(26)25-4-3-12-14(8-25)24-27-16(12)17(20,21)22/h1-2,5,11H,3-4,6-8,23H2/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one has a molecular weight of 389.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 23645936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).