ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C29H32F3N3O3 — CID 145332978

IUPACethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1(C)CC2O
InChIInChI=1S/C27H26F3N3O3.C2H6/c1-16-3-5-19(32-25(35)18-7-8-31-24(12-18)27(28,29)30)13-21(16)17-4-6-20-22(11-17)33-9-10-36-15-26(33,2)14-23(20)34;1-2/h3-8,11-13,23,34H,9-10,14-15H2,1-2H3,(H,32,35);1-2H3
InChIKeyMQKDFFJIIMAUDI-UHFFFAOYSA-N
MW527.59 g/mol
LogP6.39
Rot. Bonds3

About ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 145332978) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Nameethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID145332978
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Nameethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1(C)CC2O
InChIInChI=1S/C27H26F3N3O3.C2H6/c1-16-3-5-19(32-25(35)18-7-8-31-24(12-18)27(28,29)30)13-21(16)17-4-6-20-22(11-17)33-9-10-36-15-26(33,2)14-23(20)34;1-2/h3-8,11-13,23,34H,9-10,14-15H2,1-2H3,(H,32,35);1-2H3
InChIKeyMQKDFFJIIMAUDI-UHFFFAOYSA-N
XLogP6.39
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 145332978) is ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1(C)CC2O.
What is the InChIKey of ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is MQKDFFJIIMAUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3.C2H6/c1-16-3-5-19(32-25(35)18-7-8-31-24(12-18)27(28,29)30)13-21(16)17-4-6-20-22(11-17)33-9-10-36-15-26(33,2)14-23(20)34;1-2/h3-8,11-13,23,34H,9-10,14-15H2,1-2H3,(H,32,35);1-2H3.
What are the key properties of ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-(6-hydroxy-4a-methyl-2,4,5,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 145332978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).