methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate

C19H16F5N3O4 — CID 90372961

IUPACmethyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Oc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C19H16F5N3O4/c1-29-16(28)10-4-5-26-15(6-10)30-11-2-3-13(21)12(7-11)18(9-20)8-14(19(22,23)24)31-17(25)27-18/h2-7,14H,8-9H2,1H3,(H2,25,27)/t14-,18+/m0/s1
InChIKeyKUHXAKYQJRXJGH-KBXCAEBGSA-N
MW445.34 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate

methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate (PubChem CID 90372961) has the molecular formula C19H16F5N3O4 and a molecular weight of 445.34 g/mol. Its IUPAC name is methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate
PubChem CID90372961
Molecular FormulaC19H16F5N3O4
Molecular Weight445.34 g/mol
Exact Mass445.11
IUPAC Namemethyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Oc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C19H16F5N3O4/c1-29-16(28)10-4-5-26-15(6-10)30-11-2-3-13(21)12(7-11)18(9-20)8-14(19(22,23)24)31-17(25)27-18/h2-7,14H,8-9H2,1H3,(H2,25,27)/t14-,18+/m0/s1
InChIKeyKUHXAKYQJRXJGH-KBXCAEBGSA-N
XLogP3.63
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate (CID 90372961) is methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate is COC(=O)c1ccnc(Oc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1.
What is the InChIKey of methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate?
The InChIKey is KUHXAKYQJRXJGH-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H16F5N3O4/c1-29-16(28)10-4-5-26-15(6-10)30-11-2-3-13(21)12(7-11)18(9-20)8-14(19(22,23)24)31-17(25)27-18/h2-7,14H,8-9H2,1H3,(H2,25,27)/t14-,18+/m0/s1.
What are the key properties of methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate?
methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate has a molecular weight of 445.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 90372961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).