N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C28H38F4N4O6S — CID 144873627

About N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873627) has the molecular formula C28H38F4N4O6S and a molecular weight of 634.69 g/mol. Its IUPAC name is N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144873627
• Molecular Formula: C28H38F4N4O6S
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.24
• IUPAC Name: N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)C(F)(F)F.CNC.O=CNC1CCCCC1
• InChI: InChI=1S/C19H18F4N2O5S.C7H13NO.C2H7N/c1-18(2,19(21,22)23)30-17(26)24-13-5-8-16-15(11-13)25(9-10-29-16)31(27,28)14-6-3-12(20)4-7-14;9-6-8-7-4-2-1-3-5-7;1-3-2/h3-8,11H,9-10H2,1-2H3,(H,24,26);6-7H,1-5H2,(H,8,9);3H,1-2H3
• InChIKey: VQODMLNXEJCMGD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873627) is N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)C(F)(F)F.CNC.O=CNC1CCCCC1.

What is the InChIKey of N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is VQODMLNXEJCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O5S.C7H13NO.C2H7N/c1-18(2,19(21,22)23)30-17(26)24-13-5-8-16-15(11-13)25(9-10-29-16)31(27,28)14-6-3-12(20)4-7-14;9-6-8-7-4-2-1-3-5-7;1-3-2/h3-8,11H,9-10H2,1-2H3,(H,24,26);6-7H,1-5H2,(H,8,9);3H,1-2H3.

What are the key properties of N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 634.69 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexylformamide;N-methylmethanamine;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).