(4aS)-N-ethyl-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

C29H29F3N4O3 — CID 129271902

IUPAC(4aS)-N-ethyl-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
SMILESCCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@H]12
InChIInChI=1S/C29H29F3N4O3/c1-3-33-28(38)23-12-19-6-5-18(13-24(19)36-10-11-39-16-25(23)36)22-15-21(7-4-17(22)2)35-27(37)20-8-9-34-26(14-20)29(30,31)32/h4-9,13-15,23,25H,3,10-12,16H2,1-2H3,(H,33,38)(H,35,37)/t23?,25-/m1/s1
InChIKeyGPUDMFHCVZHKKP-XSWBTSGESA-N
MW538.57 g/mol
LogP4.84
Rot. Bonds5

About (4aS)-N-ethyl-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

(4aS)-N-ethyl-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 129271902) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is (4aS)-N-ethyl-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(4aS)-N-ethyl-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 CID129271902
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name(4aS)-N-ethyl-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
SMILESCCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@H]12
InChIInChI=1S/C29H29F3N4O3/c1-3-33-28(38)23-12-19-6-5-18(13-24(19)36-10-11-39-16-25(23)36)22-15-21(7-4-17(22)2)35-27(37)20-8-9-34-26(14-20)29(30,31)32/h4-9,13-15,23,25H,3,10-12,16H2,1-2H3,(H,33,38)(H,35,37)/t23?,25-/m1/s1
InChIKeyGPUDMFHCVZHKKP-XSWBTSGESA-N
XLogP4.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS)-N-ethyl-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 (4aS)-N-ethyl-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 (4aS)-N-ethyl-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 129271902) is (4aS)-N-ethyl-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 (4aS)-N-ethyl-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 (4aS)-N-ethyl-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 CCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@H]12.
What is the InChIKey of (4aS)-N-ethyl-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 GPUDMFHCVZHKKP-XSWBTSGESA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-3-33-28(38)23-12-19-6-5-18(13-24(19)36-10-11-39-16-25(23)36)22-15-21(7-4-17(22)2)35-27(37)20-8-9-34-26(14-20)29(30,31)32/h4-9,13-15,23,25H,3,10-12,16H2,1-2H3,(H,33,38)(H,35,37)/t23?,25-/m1/s1.
What are the key properties of (4aS)-N-ethyl-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?
(4aS)-N-ethyl-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 538.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-N-ethyl-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 129271902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).