(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

C28H27F3N4O3 — CID 129271899

IUPAC(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
SMILESCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@@H]12
InChIInChI=1S/C28H27F3N4O3/c1-16-3-6-20(34-26(36)19-7-8-33-25(13-19)28(29,30)31)14-21(16)17-4-5-18-11-22(27(37)32-2)24-15-38-10-9-35(24)23(18)12-17/h3-8,12-14,22,24H,9-11,15H2,1-2H3,(H,32,37)(H,34,36)/t22?,24-/m0/s1
InChIKeyMUCFHCMXEAZDTO-GITCGBDTSA-N
MW524.54 g/mol
LogP4.45
Rot. Bonds4

About (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

(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 (PubChem CID 129271899) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129271899
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name(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
SMILESCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@@H]12
InChIInChI=1S/C28H27F3N4O3/c1-16-3-6-20(34-26(36)19-7-8-33-25(13-19)28(29,30)31)14-21(16)17-4-5-18-11-22(27(37)32-2)24-15-38-10-9-35(24)23(18)12-17/h3-8,12-14,22,24H,9-11,15H2,1-2H3,(H,32,37)(H,34,36)/t22?,24-/m0/s1
InChIKeyMUCFHCMXEAZDTO-GITCGBDTSA-N
XLogP4.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 129271899) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MUCFHCMXEAZDTO-GITCGBDTSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-16-3-6-20(34-26(36)19-7-8-33-25(13-19)28(29,30)31)14-21(16)17-4-5-18-11-22(27(37)32-2)24-15-38-10-9-35(24)23(18)12-17/h3-8,12-14,22,24H,9-11,15H2,1-2H3,(H,32,37)(H,34,36)/t22?,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129271899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).