2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone

C20H17ClF5N3O2 — CID 147089103

IUPAC2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F
InChIInChI=1S/C20H17ClF5N3O2/c1-10-4-11(6-15(30)14-3-2-12(21)8-28-14)5-13(17(10)23)19(9-22)7-16(20(24,25)26)31-18(27)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29)/t16-,19+/m0/s1
InChIKeyBILBXLNXEFOYQW-QFBILLFUSA-N
MW461.82 g/mol
LogP4.44
Rot. Bonds5

About 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone

2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone (PubChem CID 147089103) has the molecular formula C20H17ClF5N3O2 and a molecular weight of 461.82 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
PubChem CID147089103
Molecular FormulaC20H17ClF5N3O2
Molecular Weight461.82 g/mol
Exact Mass461.09
IUPAC Name2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
SMILESCc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F
InChIInChI=1S/C20H17ClF5N3O2/c1-10-4-11(6-15(30)14-3-2-12(21)8-28-14)5-13(17(10)23)19(9-22)7-16(20(24,25)26)31-18(27)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29)/t16-,19+/m0/s1
InChIKeyBILBXLNXEFOYQW-QFBILLFUSA-N
XLogP4.44
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone (CID 147089103) is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone is Cc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
The InChIKey is BILBXLNXEFOYQW-QFBILLFUSA-N. The full InChI is InChI=1S/C20H17ClF5N3O2/c1-10-4-11(6-15(30)14-3-2-12(21)8-28-14)5-13(17(10)23)19(9-22)7-16(20(24,25)26)31-18(27)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29)/t16-,19+/m0/s1.
What are the key properties of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone?
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone has a molecular weight of 461.82 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 147089103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).