2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C39H42F4N4O8S — CID 18768385

IUPAC2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCc1cn(CC(=O)N(CCN2CCCCC2)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C35H36F4N4O2S.C4H6O6/c1-25-21-43(34(40-33(25)45)46-24-27-7-15-31(36)16-8-27)23-32(44)42(20-19-41-17-3-2-4-18-41)22-26-5-9-28(10-6-26)29-11-13-30(14-12-29)35(37,38)39;5-1(3(7)8)2(6)4(9)10/h5-16,21H,2-4,17-20,22-24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXMURGWUVCKUBAL-UHFFFAOYSA-N
MW802.84 g/mol
LogP5.06
Rot. Bonds14

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

2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 18768385) has the molecular formula C39H42F4N4O8S and a molecular weight of 802.84 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID18768385
Molecular FormulaC39H42F4N4O8S
Molecular Weight802.84 g/mol
Exact Mass802.27
IUPAC Name2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCc1cn(CC(=O)N(CCN2CCCCC2)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C35H36F4N4O2S.C4H6O6/c1-25-21-43(34(40-33(25)45)46-24-27-7-15-31(36)16-8-27)23-32(44)42(20-19-41-17-3-2-4-18-41)22-26-5-9-28(10-6-26)29-11-13-30(14-12-29)35(37,38)39;5-1(3(7)8)2(6)4(9)10/h5-16,21H,2-4,17-20,22-24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXMURGWUVCKUBAL-UHFFFAOYSA-N
XLogP5.06
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.84
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 18768386
2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 18768409
2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 23135982
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
N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118012069
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide
CID 66546017
N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54770137
sodium 2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
CID 160775986
2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[[methyl(2-piperidin-1-ylethyl)amino]methyl]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;3-formyloxy-2,3-dihydroxypropanoic acid
CID 161360898
2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 162548880
N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54760223

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 18768385) is 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is Cc1cn(CC(=O)N(CCN2CCCCC2)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is XMURGWUVCKUBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N4O2S.C4H6O6/c1-25-21-43(34(40-33(25)45)46-24-27-7-15-31(36)16-8-27)23-32(44)42(20-19-41-17-3-2-4-18-41)22-26-5-9-28(10-6-26)29-11-13-30(14-12-29)35(37,38)39;5-1(3(7)8)2(6)4(9)10/h5-16,21H,2-4,17-20,22-24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 802.84 g/mol, XLogP of 5.06, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 18768385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).