tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate

C31H35F5N6O3 — CID 139390110

About tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 139390110) has the molecular formula C31H35F5N6O3 and a molecular weight of 634.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 139390110
• Molecular Formula: C31H35F5N6O3
• Molecular Weight: 634.65 g/mol
• Exact Mass: 634.27
• IUPAC Name: tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc21
• InChI: InChI=1S/C31H35F5N6O3/c1-17(2)42-12-13-44-26-21(32)14-19(15-23(26)42)25-22(33)16-37-28(40-25)39-24-7-6-20(27(38-24)31(34,35)36)18-8-10-41(11-9-18)29(43)45-30(3,4)5/h6-7,14-18H,8-13H2,1-5H3,(H,37,38,39,40)
• InChIKey: QTBSTNJGZNDGQI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate (CID 139390110) is tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.

What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?

The InChIKey is QTBSTNJGZNDGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5N6O3/c1-17(2)42-12-13-44-26-21(32)14-19(15-23(26)42)25-22(33)16-37-28(40-25)39-24-7-6-20(27(38-24)31(34,35)36)18-8-10-41(11-9-18)29(43)45-30(3,4)5/h6-7,14-18H,8-13H2,1-5H3,(H,37,38,39,40).

What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 634.65 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 139390110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).