tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate

C26H27F4N5O4 — CID 66665686

About tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate

tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate (PubChem CID 66665686) has the molecular formula C26H27F4N5O4 and a molecular weight of 549.53 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
• PubChem CID: 66665686
• Molecular Formula: C26H27F4N5O4
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.20
• IUPAC Name: tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
• SMILES: Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(NC(=O)OC(C)(C)C)=N2)c1
• InChI: InChI=1S/C26H27F4N5O4/c1-14-9-15(11-31)12-32-19(14)20(36)33-16-7-8-18(27)17(10-16)24(5)13-38-25(6,26(28,29)30)21(35-24)34-22(37)39-23(2,3)4/h7-10,12H,13H2,1-6H3,(H,33,36)(H,34,35,37)/t24-,25+/m0/s1
• InChIKey: HTLHVAWCGNAXRD-LOSJGSFVSA-N
• XLogP: 5.14
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate (CID 66665686) is tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(NC(=O)OC(C)(C)C)=N2)c1.

What is the InChIKey of tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?

The InChIKey is HTLHVAWCGNAXRD-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H27F4N5O4/c1-14-9-15(11-31)12-32-19(14)20(36)33-16-7-8-18(27)17(10-16)24(5)13-38-25(6,26(28,29)30)21(35-24)34-22(37)39-23(2,3)4/h7-10,12H,13H2,1-6H3,(H,33,36)(H,34,35,37)/t24-,25+/m0/s1.

What are the key properties of tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate?

tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate has a molecular weight of 549.53 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,6R)-3-[5-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-2-fluorophenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate is sourced from PubChem (CID 66665686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).