2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

C25H24F3N5O3 — CID 139575946

IUPAC2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2COCCN32)ncc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O3/c1-29-24(34)17-4-2-3-5-19(17)32-20-11-23(30-12-18(20)25(26,27)28)31-15-6-7-21-22(10-15)36-14-16-13-35-9-8-33(16)21/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,29,34)(H2,30,31,32)
InChIKeyMTMISCZRVPTUAQ-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.54
Rot. Bonds5

About 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 139575946) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID139575946
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2COCCN32)ncc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O3/c1-29-24(34)17-4-2-3-5-19(17)32-20-11-23(30-12-18(20)25(26,27)28)31-15-6-7-21-22(10-15)36-14-16-13-35-9-8-33(16)21/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,29,34)(H2,30,31,32)
InChIKeyMTMISCZRVPTUAQ-UHFFFAOYSA-N
XLogP4.54
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 139575946) is 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2COCCN32)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is MTMISCZRVPTUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-29-24(34)17-4-2-3-5-19(17)32-20-11-23(30-12-18(20)25(26,27)28)31-15-6-7-21-22(10-15)36-14-16-13-35-9-8-33(16)21/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,29,34)(H2,30,31,32).
What are the key properties of 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 499.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 139575946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).