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

C18H13F5N4O — CID 86732149

IUPAC5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C18H13F5N4O/c19-9-17(5-15(18(21,22)23)28-16(25)27-17)13-4-11(1-2-14(13)20)12-3-10(6-24)7-26-8-12/h1-4,7-8,15H,5,9H2,(H2,25,27)/t15-,17+/m0/s1
InChIKeyLDPGWWMERKOONX-DOTOQJQBSA-N
MW396.32 g/mol
LogP3.59
Rot. Bonds3

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

5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile (PubChem CID 86732149) has the molecular formula C18H13F5N4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
PubChem CID86732149
Molecular FormulaC18H13F5N4O
Molecular Weight396.32 g/mol
Exact Mass396.10
IUPAC Name5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C18H13F5N4O/c19-9-17(5-15(18(21,22)23)28-16(25)27-17)13-4-11(1-2-14(13)20)12-3-10(6-24)7-26-8-12/h1-4,7-8,15H,5,9H2,(H2,25,27)/t15-,17+/m0/s1
InChIKeyLDPGWWMERKOONX-DOTOQJQBSA-N
XLogP3.59
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile (CID 86732149) is 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1.
What is the InChIKey of 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The InChIKey is LDPGWWMERKOONX-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H13F5N4O/c19-9-17(5-15(18(21,22)23)28-16(25)27-17)13-4-11(1-2-14(13)20)12-3-10(6-24)7-26-8-12/h1-4,7-8,15H,5,9H2,(H2,25,27)/t15-,17+/m0/s1.
What are the key properties of 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile has a molecular weight of 396.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 86732149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).