N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C32H30F4N4O4S — CID 59465478

About N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 59465478) has the molecular formula C32H30F4N4O4S and a molecular weight of 642.68 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 59465478
• Molecular Formula: C32H30F4N4O4S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.19
• IUPAC Name: N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)N(CCS(=O)(=O)C(C)(C)C)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H30F4N4O4S/c1-20(29-38-27-8-6-5-7-24(27)30(42)40(29)23-12-9-21(19-37)10-13-23)39(15-16-45(43,44)31(2,3)4)28(41)18-22-11-14-26(33)25(17-22)32(34,35)36/h5-14,17,20H,15-16,18H2,1-4H3/t20-/m1/s1
• InChIKey: AXRRUBOJWROMFD-HXUWFJFHSA-N
• XLogP: 5.76
• TPSA: 113.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 59465478) is N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)N(CCS(=O)(=O)C(C)(C)C)C(=O)Cc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is AXRRUBOJWROMFD-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H30F4N4O4S/c1-20(29-38-27-8-6-5-7-24(27)30(42)40(29)23-12-9-21(19-37)10-13-23)39(15-16-45(43,44)31(2,3)4)28(41)18-22-11-14-26(33)25(17-22)32(34,35)36/h5-14,17,20H,15-16,18H2,1-4H3/t20-/m1/s1.

What are the key properties of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?

N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 642.68 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59465478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).