2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C46H47F5N4O8S — CID 44530308

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44530308) has the molecular formula C46H47F5N4O8S and a molecular weight of 910.96 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 44530308
• Molecular Formula: C46H47F5N4O8S
• Molecular Weight: 910.96 g/mol
• Exact Mass: 910.30
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C2CCSCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C42H41F5N4O2S.C4H6O6/c43-36-6-3-4-31(40(36)44)14-17-38-48-41(53)35-5-1-2-7-37(35)51(38)27-39(52)50(34-18-22-49(23-19-34)33-20-24-54-25-21-33)26-28-8-10-29(11-9-28)30-12-15-32(16-13-30)42(45,46)47;5-1(3(7)8)2(6)4(9)10/h1-13,15-16,33-34H,14,17-27H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: DWWDWKUDFQWCIZ-LREBCSMRSA-N
• XLogP: 6.41
• TPSA: 173.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.96
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44530308) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C2CCSCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is DWWDWKUDFQWCIZ-LREBCSMRSA-N. The full InChI is InChI=1S/C42H41F5N4O2S.C4H6O6/c43-36-6-3-4-31(40(36)44)14-17-38-48-41(53)35-5-1-2-7-37(35)51(38)27-39(52)50(34-18-22-49(23-19-34)33-20-24-54-25-21-33)26-28-8-10-29(11-9-28)30-12-15-32(16-13-30)42(45,46)47;5-1(3(7)8)2(6)4(9)10/h1-13,15-16,33-34H,14,17-27H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 910.96 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[1-(thian-4-yl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44530308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).