(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C18H17F5N4O2 — CID 86732266

IUPAC(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cccnc1Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C18H17F5N4O2/c1-17(8-13(18(21,22)23)29-16(24)27-17)10-6-9(7-11(19)14(10)20)26-15-12(28-2)4-3-5-25-15/h3-7,13H,8H2,1-2H3,(H2,24,27)(H,25,26)/t13-,17-/m0/s1
InChIKeySXKABSWAMBWBIC-GUYCJALGSA-N
MW416.35 g/mol
LogP3.99
Rot. Bonds4

About (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732266) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732266
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cccnc1Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C18H17F5N4O2/c1-17(8-13(18(21,22)23)29-16(24)27-17)10-6-9(7-11(19)14(10)20)26-15-12(28-2)4-3-5-25-15/h3-7,13H,8H2,1-2H3,(H2,24,27)(H,25,26)/t13-,17-/m0/s1
InChIKeySXKABSWAMBWBIC-GUYCJALGSA-N
XLogP3.99
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732266) is (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cccnc1Nc1cc(F)c(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1.
What is the InChIKey of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is SXKABSWAMBWBIC-GUYCJALGSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c1-17(8-13(18(21,22)23)29-16(24)27-17)10-6-9(7-11(19)14(10)20)26-15-12(28-2)4-3-5-25-15/h3-7,13H,8H2,1-2H3,(H2,24,27)(H,25,26)/t13-,17-/m0/s1.
What are the key properties of (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 416.35 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2,3-difluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).