N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C26H24F4N4O3 — CID 129272247

IUPACN-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)n2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@](F)(CO)C2
InChIInChI=1S/C26H24F4N4O3/c1-15-2-5-18(32-23(36)20-6-7-31-24(33-20)26(28,29)30)11-19(15)16-3-4-17-12-25(27,14-35)22-13-37-9-8-34(22)21(17)10-16/h2-7,10-11,22,35H,8-9,12-14H2,1H3,(H,32,36)/t22-,25+/m0/s1
InChIKeySIDYLVCSVFKJTH-WIOPSUGQSA-N
MW516.50 g/mol
LogP4.19
Rot. Bonds4

About N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 129272247) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID129272247
Molecular FormulaC26H24F4N4O3
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC NameN-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)n2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@](F)(CO)C2
InChIInChI=1S/C26H24F4N4O3/c1-15-2-5-18(32-23(36)20-6-7-31-24(33-20)26(28,29)30)11-19(15)16-3-4-17-12-25(27,14-35)22-13-37-9-8-34(22)21(17)10-16/h2-7,10-11,22,35H,8-9,12-14H2,1H3,(H,32,36)/t22-,25+/m0/s1
InChIKeySIDYLVCSVFKJTH-WIOPSUGQSA-N
XLogP4.19
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[3-[(4aR,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272258
N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129272361
N-[5-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(1,1-difluoroethyl)benzamide
CID 129271691
N-[3-[(4aR,5R)-5-amino-5-methyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271591
N-[3-[(4aR,5R)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272298
N-[3-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271936
(4aS,5R)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide;(4aR)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 158358933
(4aS,5S)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 139393852
N-[4-methyl-3-[5-(nitrosomethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 166656262
N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 139393907
N-[5-[(4aS,5S)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271690
N-[5-[(4aS,5R)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272280

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 129272247) is N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)n2)cc1-c1ccc2c(c1)N1CCOC[C@H]1[C@](F)(CO)C2.
What is the InChIKey of N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is SIDYLVCSVFKJTH-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c1-15-2-5-18(32-23(36)20-6-7-31-24(33-20)26(28,29)30)11-19(15)16-3-4-17-12-25(27,14-35)22-13-37-9-8-34(22)21(17)10-16/h2-7,10-11,22,35H,8-9,12-14H2,1H3,(H,32,36)/t22-,25+/m0/s1.
What are the key properties of N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 129272247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).