(4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H16ClF4N3O2 — CID 159257651

IUPAC(4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Cc3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H16ClF4N3O2/c1-19(9-16(20(23,24)25)30-18(26)28-19)12-6-10(2-4-13(12)22)7-17-27-14-5-3-11(21)8-15(14)29-17/h2-6,8,16H,7,9H2,1H3,(H2,26,28)/t16-,19-/m0/s1
InChIKeyKWCHLLBRQMQVKF-LPHOPBHVSA-N
MW441.81 g/mol
LogP5.09
Rot. Bonds3

About (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 159257651) has the molecular formula C20H16ClF4N3O2 and a molecular weight of 441.81 g/mol. Its IUPAC name is (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID159257651
Molecular FormulaC20H16ClF4N3O2
Molecular Weight441.81 g/mol
Exact Mass441.09
IUPAC Name(4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(Cc3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C20H16ClF4N3O2/c1-19(9-16(20(23,24)25)30-18(26)28-19)12-6-10(2-4-13(12)22)7-17-27-14-5-3-11(21)8-15(14)29-17/h2-6,8,16H,7,9H2,1H3,(H2,26,28)/t16-,19-/m0/s1
InChIKeyKWCHLLBRQMQVKF-LPHOPBHVSA-N
XLogP5.09
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.81
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Related Compounds

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-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90303897
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
CID 81434208
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
CID 146911257
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 86279218
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90308169
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
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
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-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 118625845

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 159257651) is (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is C[C@@]1(c2cc(Cc3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is KWCHLLBRQMQVKF-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H16ClF4N3O2/c1-19(9-16(20(23,24)25)30-18(26)28-19)12-6-10(2-4-13(12)22)7-17-27-14-5-3-11(21)8-15(14)29-17/h2-6,8,16H,7,9H2,1H3,(H2,26,28)/t16-,19-/m0/s1.
What are the key properties of (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 441.81 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 159257651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).