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

C34H43ClF6N6O6S — CID 158340174

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

tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 158340174) has the molecular formula C34H43ClF6N6O6S and a molecular weight of 813.26 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 158340174
• Molecular Formula: C34H43ClF6N6O6S
• Molecular Weight: 813.26 g/mol
• Exact Mass: 812.26
• IUPAC Name: tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCNc1nc(NCC2CCC(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H42ClF3N6O4S.C2HF3O2/c1-31(2,3)46-30(43)38-17-7-6-16-37-28-24-8-4-5-9-26(24)41-29(42-28)39-19-21-10-12-22(13-11-21)20-40-47(44,45)27-18-23(32(34,35)36)14-15-25(27)33;3-2(4,5)1(6)7/h4-5,8-9,14-15,18,21-22,40H,6-7,10-13,16-17,19-20H2,1-3H3,(H,38,43)(H2,37,39,41,42);(H,6,7)
• InChIKey: ZDWGTMKWAOUTJO-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 171.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.26
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid (CID 158340174) is tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCCCNc1nc(NCC2CCC(CNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

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

The InChIKey is ZDWGTMKWAOUTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClF3N6O4S.C2HF3O2/c1-31(2,3)46-30(43)38-17-7-6-16-37-28-24-8-4-5-9-26(24)41-29(42-28)39-19-21-10-12-22(13-11-21)20-40-47(44,45)27-18-23(32(34,35)36)14-15-25(27)33;3-2(4,5)1(6)7/h4-5,8-9,14-15,18,21-22,40H,6-7,10-13,16-17,19-20H2,1-3H3,(H,38,43)(H2,37,39,41,42);(H,6,7).

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

tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 813.26 g/mol, XLogP of 7.85, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158340174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).