(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H16F5N3O — CID 86732150

IUPAC(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCC#Cc1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C20H16F5N3O/c1-2-3-12-6-14(10-27-9-12)13-4-5-16(22)15(7-13)19(11-21)8-17(20(23,24)25)29-18(26)28-19/h4-7,9-10,17H,8,11H2,1H3,(H2,26,28)/t17-,19+/m0/s1
InChIKeyDHWUQWORXAPEQU-PKOBYXMFSA-N
MW409.36 g/mol
LogP4.09
Rot. Bonds3

About (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732150) has the molecular formula C20H16F5N3O and a molecular weight of 409.36 g/mol. Its IUPAC name is (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732150
Molecular FormulaC20H16F5N3O
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCC#Cc1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1
InChIInChI=1S/C20H16F5N3O/c1-2-3-12-6-14(10-27-9-12)13-4-5-16(22)15(7-13)19(11-21)8-17(20(23,24)25)29-18(26)28-19/h4-7,9-10,17H,8,11H2,1H3,(H2,26,28)/t17-,19+/m0/s1
InChIKeyDHWUQWORXAPEQU-PKOBYXMFSA-N
XLogP4.09
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732150) is (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is CC#Cc1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1.
What is the InChIKey of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is DHWUQWORXAPEQU-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H16F5N3O/c1-2-3-12-6-14(10-27-9-12)13-4-5-16(22)15(7-13)19(11-21)8-17(20(23,24)25)29-18(26)28-19/h4-7,9-10,17H,8,11H2,1H3,(H2,26,28)/t17-,19+/m0/s1.
What are the key properties of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 409.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).