N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C42H49F4N5O10S — CID 23135986

IUPACN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-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)Cn1cc(CCNC(=O)COC)c(=O)nc1SCc1ccc(F)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H43F4N5O4S.C4H6O6/c1-4-45(5-2)20-21-46(22-27-6-10-29(11-7-27)30-12-14-32(15-13-30)38(40,41)42)35(49)24-47-23-31(18-19-43-34(48)25-51-3)36(50)44-37(47)52-26-28-8-16-33(39)17-9-28;5-1(3(7)8)2(6)4(9)10/h6-17,23H,4-5,18-22,24-26H2,1-3H3,(H,43,48);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDPEMGMJMQWSGQP-UHFFFAOYSA-N
MW891.94 g/mol
LogP3.91
Rot. Bonds21

About N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 23135986) has the molecular formula C42H49F4N5O10S and a molecular weight of 891.94 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID23135986
Molecular FormulaC42H49F4N5O10S
Molecular Weight891.94 g/mol
Exact Mass891.31
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-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)Cn1cc(CCNC(=O)COC)c(=O)nc1SCc1ccc(F)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H43F4N5O4S.C4H6O6/c1-4-45(5-2)20-21-46(22-27-6-10-29(11-7-27)30-12-14-32(15-13-30)38(40,41)42)35(49)24-47-23-31(18-19-43-34(48)25-51-3)36(50)44-37(47)52-26-28-8-16-33(39)17-9-28;5-1(3(7)8)2(6)4(9)10/h6-17,23H,4-5,18-22,24-26H2,1-3H3,(H,43,48);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDPEMGMJMQWSGQP-UHFFFAOYSA-N
XLogP3.91
TPSA211.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.94
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 23135986) is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-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-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-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)Cn1cc(CCNC(=O)COC)c(=O)nc1SCc1ccc(F)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is DPEMGMJMQWSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F4N5O4S.C4H6O6/c1-4-45(5-2)20-21-46(22-27-6-10-29(11-7-27)30-12-14-32(15-13-30)38(40,41)42)35(49)24-47-23-31(18-19-43-34(48)25-51-3)36(50)44-37(47)52-26-28-8-16-33(39)17-9-28;5-1(3(7)8)2(6)4(9)10/h6-17,23H,4-5,18-22,24-26H2,1-3H3,(H,43,48);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 891.94 g/mol, XLogP of 3.91, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-[(2-methoxyacetyl)amino]ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 23135986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).