2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide

C26H28Cl2F3N5O4S — CID 118042955

About 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide

2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide (PubChem CID 118042955) has the molecular formula C26H28Cl2F3N5O4S and a molecular weight of 634.51 g/mol. Its IUPAC name is 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide
• PubChem CID: 118042955
• Molecular Formula: C26H28Cl2F3N5O4S
• Molecular Weight: 634.51 g/mol
• Exact Mass: 633.12
• IUPAC Name: 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H](NC(=O)CN)C3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C26H28Cl2F3N5O4S/c1-2-41(39,40)21-6-5-16(27)8-15(21)11-36-14-33-24-18(25(36)38)9-20(26(29,30)31)19(23(24)28)13-35-7-3-4-17(12-35)34-22(37)10-32/h5-6,8-9,14,17H,2-4,7,10-13,32H2,1H3,(H,34,37)/t17-/m0/s1
• InChIKey: NHKWWUGNETYGAC-KRWDZBQOSA-N
• XLogP: 3.60
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide?

The IUPAC name of 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide (CID 118042955) is 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide.

What is the SMILES notation for 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide?

The canonical SMILES for 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H](NC(=O)CN)C3)c(C(F)(F)F)cc2c1=O.

What is the InChIKey of 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide?

The InChIKey is NHKWWUGNETYGAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28Cl2F3N5O4S/c1-2-41(39,40)21-6-5-16(27)8-15(21)11-36-14-33-24-18(25(36)38)9-20(26(29,30)31)19(23(24)28)13-35-7-3-4-17(12-35)34-22(37)10-32/h5-6,8-9,14,17H,2-4,7,10-13,32H2,1H3,(H,34,37)/t17-/m0/s1.

What are the key properties of 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide?

2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide has a molecular weight of 634.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 118042955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).