N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide

C18H18F4N4O3 — CID 118440818

IUPACN-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(F)(F)F)[C@@H]3C)c2)co1
InChIInChI=1S/C18H18F4N4O3/c1-8-14(18(20,21)22)29-16(23)26-17(8,3)11-6-10(4-5-12(11)19)25-15(27)13-7-28-9(2)24-13/h4-8,14H,1-3H3,(H2,23,26)(H,25,27)/t8-,14-,17-/m0/s1
InChIKeyXPFSNIPJPJFPEU-ZOICLHQISA-N
MW414.36 g/mol
LogP3.50
Rot. Bonds3

About N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide

N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 118440818) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID118440818
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC NameN-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(F)(F)F)[C@@H]3C)c2)co1
InChIInChI=1S/C18H18F4N4O3/c1-8-14(18(20,21)22)29-16(23)26-17(8,3)11-6-10(4-5-12(11)19)25-15(27)13-7-28-9(2)24-13/h4-8,14H,1-3H3,(H2,23,26)(H,25,27)/t8-,14-,17-/m0/s1
InChIKeyXPFSNIPJPJFPEU-ZOICLHQISA-N
XLogP3.50
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 118307941
N-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 53230335
N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 123794138
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 162100714
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoro-2-methoxyethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118440845
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
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-(1-fluoroethyl)-1,3-oxazole-4-carboxamide
CID 90412782
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-2-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 70235363
N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126755089
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide (CID 118440818) is N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(F)(F)F)[C@@H]3C)c2)co1.
What is the InChIKey of N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is XPFSNIPJPJFPEU-ZOICLHQISA-N. The full InChI is InChI=1S/C18H18F4N4O3/c1-8-14(18(20,21)22)29-16(23)26-17(8,3)11-6-10(4-5-12(11)19)25-15(27)13-7-28-9(2)24-13/h4-8,14H,1-3H3,(H2,23,26)(H,25,27)/t8-,14-,17-/m0/s1.
What are the key properties of N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 414.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118440818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).