2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone

C21H18ClF6N3O3 — CID 159884493

IUPAC2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(OC(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C21H18ClF6N3O3/c1-19(9-33-20(2,17(29)31-19)21(26,27)28)12-5-10(3-4-14(12)23)6-15(32)16-13(22)7-11(8-30-16)34-18(24)25/h3-5,7-8,18H,6,9H2,1-2H3,(H2,29,31)/t19-,20+/m0/s1
InChIKeyNTYMSULHYGVCKF-VQTJNVASSA-N
MW509.83 g/mol
LogP4.82
Rot. Bonds6

About 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone

2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone (PubChem CID 159884493) has the molecular formula C21H18ClF6N3O3 and a molecular weight of 509.83 g/mol. Its IUPAC name is 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone
PubChem CID159884493
Molecular FormulaC21H18ClF6N3O3
Molecular Weight509.83 g/mol
Exact Mass509.09
IUPAC Name2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(OC(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C21H18ClF6N3O3/c1-19(9-33-20(2,17(29)31-19)21(26,27)28)12-5-10(3-4-14(12)23)6-15(32)16-13(22)7-11(8-30-16)34-18(24)25/h3-5,7-8,18H,6,9H2,1-2H3,(H2,29,31)/t19-,20+/m0/s1
InChIKeyNTYMSULHYGVCKF-VQTJNVASSA-N
XLogP4.82
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

[3-chloro-5-(difluoromethoxy)-2-pyridinyl] N-[6-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]carbamate
CID 118936470
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 158217984
[3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
CID 118193190
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58562974
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447
[5-(difluoromethoxy)-3-methyl-2-pyridinyl] N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]carbamate
CID 118936441
2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147578324
2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 161049480
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 58304284
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 157408110

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone?
The IUPAC name of 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone (CID 159884493) is 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone is C[C@@]1(c2cc(CC(=O)c3ncc(OC(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone?
The InChIKey is NTYMSULHYGVCKF-VQTJNVASSA-N. The full InChI is InChI=1S/C21H18ClF6N3O3/c1-19(9-33-20(2,17(29)31-19)21(26,27)28)12-5-10(3-4-14(12)23)6-15(32)16-13(22)7-11(8-30-16)34-18(24)25/h3-5,7-8,18H,6,9H2,1-2H3,(H2,29,31)/t19-,20+/m0/s1.
What are the key properties of 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone?
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone has a molecular weight of 509.83 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(difluoromethoxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 159884493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).