(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H29F6N3O6S — CID 123898635

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123898635) has the molecular formula C26H29F6N3O6S and a molecular weight of 625.59 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123898635
• Molecular Formula: C26H29F6N3O6S
• Molecular Weight: 625.59 g/mol
• Exact Mass: 625.17
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)C(C)(C)CCC1CN(S(=O)(=O)c2cncc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C26H29F6N3O6S/c1-15(36)23(2,3)9-8-18-14-35(42(38,39)19-10-16(12-33-13-19)25(27,28)29)20-11-17(6-7-21(20)40-18)34-22(37)41-24(4,5)26(30,31)32/h6-7,10-13,18H,8-9,14H2,1-5H3,(H,34,37)
• InChIKey: BTFHCBNXNAKBKL-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123898635) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)C(C)(C)CCC1CN(S(=O)(=O)c2cncc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is BTFHCBNXNAKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O6S/c1-15(36)23(2,3)9-8-18-14-35(42(38,39)19-10-16(12-33-13-19)25(27,28)29)20-11-17(6-7-21(20)40-18)34-22(37)41-24(4,5)26(30,31)32/h6-7,10-13,18H,8-9,14H2,1-5H3,(H,34,37).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 625.59 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3,3-dimethyl-4-oxopentyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123898635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).