(4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C21H16ClF5N4O — CID 90382565

IUPAC(4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3cccc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C21H16ClF5N4O/c22-12-6-11-2-1-3-16(18(11)29-9-12)30-13-4-5-15(24)14(7-13)20(10-23)8-17(21(25,26)27)32-19(28)31-20/h1-7,9,17,30H,8,10H2,(H2,28,31)/t17-,20+/m0/s1
InChIKeyVAEXXYZEJGQXJB-FXAWDEMLSA-N
MW470.83 g/mol
LogP5.60
Rot. Bonds4

About (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90382565) has the molecular formula C21H16ClF5N4O and a molecular weight of 470.83 g/mol. Its IUPAC name is (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90382565
Molecular FormulaC21H16ClF5N4O
Molecular Weight470.83 g/mol
Exact Mass470.09
IUPAC Name(4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3cccc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C21H16ClF5N4O/c22-12-6-11-2-1-3-16(18(11)29-9-12)30-13-4-5-15(24)14(7-13)20(10-23)8-17(21(25,26)27)32-19(28)31-20/h1-7,9,17,30H,8,10H2,(H2,28,31)/t17-,20+/m0/s1
InChIKeyVAEXXYZEJGQXJB-FXAWDEMLSA-N
XLogP5.60
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 123561486
(4S,6S)-4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90373428
(5R)-5-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57412091
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 71668198
N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 147728536
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanethione
CID 160593856
(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 86732225
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione
CID 148569599
(4S,6S)-4-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90380068
4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90303845
(4S,6S)-4-[2-(5-chloro-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 118678224
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
CID 90372802

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90382565) is (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Nc3cccc4cc(Cl)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is VAEXXYZEJGQXJB-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H16ClF5N4O/c22-12-6-11-2-1-3-16(18(11)29-9-12)30-13-4-5-15(24)14(7-13)20(10-23)8-17(21(25,26)27)32-19(28)31-20/h1-7,9,17,30H,8,10H2,(H2,28,31)/t17-,20+/m0/s1.
What are the key properties of (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 470.83 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[(3-chloroquinolin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90382565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).