2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone

C19H16ClF4N3O2 — CID 58155265

IUPAC2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)COCC(N)=N1
InChIInChI=1S/C19H16ClF4N3O2/c1-18(9-29-8-16(25)27-18)12-4-10(2-3-14(12)21)5-15(28)17-13(20)6-11(7-26-17)19(22,23)24/h2-4,6-7H,5,8-9H2,1H3,(H2,25,27)/t18-/m0/s1
InChIKeyKQPGCPYJONEYQF-SFHVURJKSA-N
MW429.80 g/mol
LogP3.92
Rot. Bonds4

About 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone

2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58155265) has the molecular formula C19H16ClF4N3O2 and a molecular weight of 429.80 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58155265
Molecular FormulaC19H16ClF4N3O2
Molecular Weight429.80 g/mol
Exact Mass429.09
IUPAC Name2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)COCC(N)=N1
InChIInChI=1S/C19H16ClF4N3O2/c1-18(9-29-8-16(25)27-18)12-4-10(2-3-14(12)21)5-15(28)17-13(20)6-11(7-26-17)19(22,23)24/h2-4,6-7H,5,8-9H2,1H3,(H2,25,27)/t18-/m0/s1
InChIKeyKQPGCPYJONEYQF-SFHVURJKSA-N
XLogP3.92
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58155265) is 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is C[C@@]1(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)COCC(N)=N1.
What is the InChIKey of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is KQPGCPYJONEYQF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16ClF4N3O2/c1-18(9-29-8-16(25)27-18)12-4-10(2-3-14(12)21)5-15(28)17-13(20)6-11(7-26-17)19(22,23)24/h2-4,6-7H,5,8-9H2,1H3,(H2,25,27)/t18-/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 429.80 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58155265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).