tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid

C31H35F9N6O6S — CID 161063254

About tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 161063254) has the molecular formula C31H35F9N6O6S and a molecular weight of 790.71 g/mol. Its IUPAC name is tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 161063254
• Molecular Formula: C31H35F9N6O6S
• Molecular Weight: 790.71 g/mol
• Exact Mass: 790.22
• IUPAC Name: tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NNc1nc(NCC2CCC(CNS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H34F6N6O4S.C2HF3O2/c1-27(2,3)45-26(42)41-40-24-22-6-4-5-7-23(22)38-25(39-24)36-15-17-8-10-18(11-9-17)16-37-46(43,44)21-13-19(28(30,31)32)12-20(14-21)29(33,34)35;3-2(4,5)1(6)7/h4-7,12-14,17-18,37H,8-11,15-16H2,1-3H3,(H,41,42)(H2,36,38,39,40);(H,6,7)
• InChIKey: ZUXZLTWBKURUCN-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 171.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.71
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid (CID 161063254) is tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NNc1nc(NCC2CCC(CNS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is ZUXZLTWBKURUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N6O4S.C2HF3O2/c1-27(2,3)45-26(42)41-40-24-22-6-4-5-7-23(22)38-25(39-24)36-15-17-8-10-18(11-9-17)16-37-46(43,44)21-13-19(28(30,31)32)12-20(14-21)29(33,34)35;3-2(4,5)1(6)7/h4-7,12-14,17-18,37H,8-11,15-16H2,1-3H3,(H,41,42)(H2,36,38,39,40);(H,6,7).

What are the key properties of tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 790.71 g/mol, XLogP of 7.35, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161063254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).