[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C27H31F4N3O6S — CID 118181020

About [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181020) has the molecular formula C27H31F4N3O6S and a molecular weight of 601.62 g/mol. Its IUPAC name is [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181020
• Molecular Formula: C27H31F4N3O6S
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.19
• IUPAC Name: [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC3(C(F)(F)F)CCC(C)(C)CC3)ccc2O1
• InChI: InChI=1S/C27H31F4N3O6S/c1-17(35)32-15-20-16-34(41(37,38)21-7-4-18(28)5-8-21)22-14-19(6-9-23(22)39-20)33-24(36)40-26(27(29,30)31)12-10-25(2,3)11-13-26/h4-9,14,20H,10-13,15-16H2,1-3H3,(H,32,35)(H,33,36)/t20-/m0/s1
• InChIKey: VFKBVOSXGNRGHH-FQEVSTJZSA-N
• XLogP: 5.37
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181020) is [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC3(C(F)(F)F)CCC(C)(C)CC3)ccc2O1.

What is the InChIKey of [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is VFKBVOSXGNRGHH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31F4N3O6S/c1-17(35)32-15-20-16-34(41(37,38)21-7-4-18(28)5-8-21)22-14-19(6-9-23(22)39-20)33-24(36)40-26(27(29,30)31)12-10-25(2,3)11-13-26/h4-9,14,20H,10-13,15-16H2,1-3H3,(H,32,35)(H,33,36)/t20-/m0/s1.

What are the key properties of [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 601.62 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).