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

C27H25F4N3O3 — CID 129272258

IUPACN-[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
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1[C@](F)(CO)C2
InChIInChI=1S/C27H25F4N3O3/c1-16-2-5-21(33-25(36)19-8-20(13-32-12-19)27(29,30)31)10-22(16)17-3-4-18-11-26(28,15-35)24-14-37-7-6-34(24)23(18)9-17/h2-5,8-10,12-13,24,35H,6-7,11,14-15H2,1H3,(H,33,36)/t24-,26-/m1/s1
InChIKeyIEBWRPUYJDLECR-AOYPEHQESA-N
MW515.51 g/mol
LogP4.79
Rot. Bonds4

About 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

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 (PubChem CID 129272258) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID129272258
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC NameN-[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
SMILESCc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1[C@](F)(CO)C2
InChIInChI=1S/C27H25F4N3O3/c1-16-2-5-21(33-25(36)19-8-20(13-32-12-19)27(29,30)31)10-22(16)17-3-4-18-11-26(28,15-35)24-14-37-7-6-34(24)23(18)9-17/h2-5,8-10,12-13,24,35H,6-7,11,14-15H2,1H3,(H,33,36)/t24-,26-/m1/s1
InChIKeyIEBWRPUYJDLECR-AOYPEHQESA-N
XLogP4.79
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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
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-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129271853
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)-5,7-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1[C@](F)(CO)C2.
What is the InChIKey of 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?
The InChIKey is IEBWRPUYJDLECR-AOYPEHQESA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-16-2-5-21(33-25(36)19-8-20(13-32-12-19)27(29,30)31)10-22(16)17-3-4-18-11-26(28,15-35)24-14-37-7-6-34(24)23(18)9-17/h2-5,8-10,12-13,24,35H,6-7,11,14-15H2,1H3,(H,33,36)/t24-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129272258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).