N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C42H42F6N4O8 — CID 70688562

IUPACN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2c(F)ccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H36F6N4O2.C4H6O6/c1-3-46(4-2)21-22-47(23-25-9-11-26(12-10-25)27-13-15-28(16-14-27)38(42,43)44)35(49)24-48-33-8-6-5-7-30(33)37(50)45-34(48)20-17-29-31(39)18-19-32(40)36(29)41;5-1(3(7)8)2(6)4(9)10/h5-16,18-19H,3-4,17,20-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyQJFJRQMGAYWRGF-UHFFFAOYSA-N
MW844.81 g/mol
LogP5.53
Rot. Bonds16

About N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 70688562) has the molecular formula C42H42F6N4O8 and a molecular weight of 844.81 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID70688562
Molecular FormulaC42H42F6N4O8
Molecular Weight844.81 g/mol
Exact Mass844.29
IUPAC NameN-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2c(F)ccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H36F6N4O2.C4H6O6/c1-3-46(4-2)21-22-47(23-25-9-11-26(12-10-25)27-13-15-28(16-14-27)38(42,43)44)35(49)24-48-33-8-6-5-7-30(33)37(50)45-34(48)20-17-29-31(39)18-19-32(40)36(29)41;5-1(3(7)8)2(6)4(9)10/h5-16,18-19H,3-4,17,20-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyQJFJRQMGAYWRGF-UHFFFAOYSA-N
XLogP5.53
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.81
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 70688562) is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2c(F)ccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is QJFJRQMGAYWRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6N4O2.C4H6O6/c1-3-46(4-2)21-22-47(23-25-9-11-26(12-10-25)27-13-15-28(16-14-27)38(42,43)44)35(49)24-48-33-8-6-5-7-30(33)37(50)45-34(48)20-17-29-31(39)18-19-32(40)36(29)41;5-1(3(7)8)2(6)4(9)10/h5-16,18-19H,3-4,17,20-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 844.81 g/mol, XLogP of 5.53, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[2-(2,3,6-trifluorophenyl)ethyl]quinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 70688562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).