N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C30H33F3N4O3S — CID 129248721

IUPACN-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2NS(=O)C(C)(C)C
InChIInChI=1S/C30H33F3N4O3S/c1-18-5-7-21(35-28(38)20-9-10-34-27(14-20)30(31,32)33)15-24(18)19-6-8-23-25(36-41(39)29(2,3)4)16-22-17-40-12-11-37(22)26(23)13-19/h5-10,13-15,22,25,36H,11-12,16-17H2,1-4H3,(H,35,38)
InChIKeyYCSORLUICPSPSZ-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.03
Rot. Bonds5

About N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129248721) has the molecular formula C30H33F3N4O3S and a molecular weight of 586.68 g/mol. Its IUPAC name is N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129248721
Molecular FormulaC30H33F3N4O3S
Molecular Weight586.68 g/mol
Exact Mass586.22
IUPAC NameN-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2NS(=O)C(C)(C)C
InChIInChI=1S/C30H33F3N4O3S/c1-18-5-7-21(35-28(38)20-9-10-34-27(14-20)30(31,32)33)15-24(18)19-6-8-23-25(36-41(39)29(2,3)4)16-22-17-40-12-11-37(22)26(23)13-19/h5-10,13-15,22,25,36H,11-12,16-17H2,1-4H3,(H,35,38)
InChIKeyYCSORLUICPSPSZ-UHFFFAOYSA-N
XLogP6.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[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 N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129248721) is N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2NS(=O)C(C)(C)C.
What is the InChIKey of N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is YCSORLUICPSPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O3S/c1-18-5-7-21(35-28(38)20-9-10-34-27(14-20)30(31,32)33)15-24(18)19-6-8-23-25(36-41(39)29(2,3)4)16-22-17-40-12-11-37(22)26(23)13-19/h5-10,13-15,22,25,36H,11-12,16-17H2,1-4H3,(H,35,38).
What are the key properties of N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 586.68 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(tert-butylsulfinylamino)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).