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

C42H43F5N4O8 — CID 69157921

IUPACN-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-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)cccc2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H37F5N4O2.C4H6O6/c1-3-45(4-2)22-23-46(24-26-12-14-27(15-13-26)28-16-18-29(19-17-28)38(41,42)43)36(48)25-47-34-11-6-5-8-31(34)37(49)44-35(47)21-20-30-32(39)9-7-10-33(30)40;5-1(3(7)8)2(6)4(9)10/h5-19H,3-4,20-25H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBZFJDUWSABLETR-UHFFFAOYSA-N
MW826.82 g/mol
LogP5.39
Rot. Bonds16

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

N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 69157921) has the molecular formula C42H43F5N4O8 and a molecular weight of 826.82 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID69157921
Molecular FormulaC42H43F5N4O8
Molecular Weight826.82 g/mol
Exact Mass826.30
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-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)cccc2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H37F5N4O2.C4H6O6/c1-3-45(4-2)22-23-46(24-26-12-14-27(15-13-26)28-16-18-29(19-17-28)38(41,42)43)36(48)25-47-34-11-6-5-8-31(34)37(49)44-35(47)21-20-30-32(39)9-7-10-33(30)40;5-1(3(7)8)2(6)4(9)10/h5-19H,3-4,20-25H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBZFJDUWSABLETR-UHFFFAOYSA-N
XLogP5.39
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.82
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-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-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 69157921) is N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-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-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-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)cccc2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is BZFJDUWSABLETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F5N4O2.C4H6O6/c1-3-45(4-2)22-23-46(24-26-12-14-27(15-13-26)28-16-18-29(19-17-28)38(41,42)43)36(48)25-47-34-11-6-5-8-31(34)37(49)44-35(47)21-20-30-32(39)9-7-10-33(30)40;5-1(3(7)8)2(6)4(9)10/h5-19H,3-4,20-25H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
N-[2-(diethylamino)ethyl]-2-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 826.82 g/mol, XLogP of 5.39, 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-[2-[2-(2,6-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69157921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).