(4aS,5S)-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-carboxylic acid

C27H24F3N3O4 — CID 137361197

IUPAC(4aS,5S)-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-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1[C@@H](C(=O)O)C2
InChIInChI=1S/C27H24F3N3O4/c1-15-2-5-19(32-25(34)18-6-7-31-24(12-18)27(28,29)30)13-20(15)16-3-4-17-10-21(26(35)36)23-14-37-9-8-33(23)22(17)11-16/h2-7,11-13,21,23H,8-10,14H2,1H3,(H,32,34)(H,35,36)/t21-,23+/m0/s1
InChIKeyFLLONKWPICBCAB-JTHBVZDNSA-N
MW511.50 g/mol
LogP4.79
Rot. Bonds4

About (4aS,5S)-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-carboxylic acid

(4aS,5S)-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-carboxylic acid (PubChem CID 137361197) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is (4aS,5S)-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-carboxylic acid.

Molecular Properties

Compound Name(4aS,5S)-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-carboxylic acid
PubChem CID137361197
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name(4aS,5S)-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-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1[C@@H](C(=O)O)C2
InChIInChI=1S/C27H24F3N3O4/c1-15-2-5-19(32-25(34)18-6-7-31-24(12-18)27(28,29)30)13-20(15)16-3-4-17-10-21(26(35)36)23-14-37-9-8-33(23)22(17)11-16/h2-7,11-13,21,23H,8-10,14H2,1H3,(H,32,34)(H,35,36)/t21-,23+/m0/s1
InChIKeyFLLONKWPICBCAB-JTHBVZDNSA-N
XLogP4.79
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,5S)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-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-carboxylic acid?
The IUPAC name of (4aS,5S)-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-carboxylic acid (CID 137361197) is (4aS,5S)-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-carboxylic acid.
What is the SMILES notation for (4aS,5S)-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-carboxylic acid?
The canonical SMILES for (4aS,5S)-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-carboxylic acid is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1[C@@H](C(=O)O)C2.
What is the InChIKey of (4aS,5S)-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-carboxylic acid?
The InChIKey is FLLONKWPICBCAB-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-15-2-5-19(32-25(34)18-6-7-31-24(12-18)27(28,29)30)13-20(15)16-3-4-17-10-21(26(35)36)23-14-37-9-8-33(23)22(17)11-16/h2-7,11-13,21,23H,8-10,14H2,1H3,(H,32,34)(H,35,36)/t21-,23+/m0/s1.
What are the key properties of (4aS,5S)-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-carboxylic acid?
(4aS,5S)-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-carboxylic acid has a molecular weight of 511.50 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 (4aS,5S)-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-carboxylic acid is sourced from PubChem (CID 137361197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).