N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)

C45H51F5N4O14 — CID 57388646

About N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)

N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid) (PubChem CID 57388646) has the molecular formula C45H51F5N4O14 and a molecular weight of 966.91 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid).

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)
• PubChem CID: 57388646
• Molecular Formula: C45H51F5N4O14
• Molecular Weight: 966.91 g/mol
• Exact Mass: 966.33
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)
• SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C37H39F5N4O2.2C4H6O6/c1-3-44(4-2)21-22-45(23-25-11-13-26(14-12-25)27-15-18-29(19-16-27)37(40,41)42)34(47)24-46-32-10-6-8-30(32)36(48)43-33(46)20-17-28-7-5-9-31(38)35(28)39;2*5-1(3(7)8)2(6)4(9)10/h5,7,9,11-16,18-19H,3-4,6,8,10,17,20-24H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: NTUHGHGXYQGOAN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 288.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.91
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid) (CID 57388646) is N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid).

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid) is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2c1CCC2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)?

The InChIKey is NTUHGHGXYQGOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F5N4O2.2C4H6O6/c1-3-44(4-2)21-22-45(23-25-11-13-26(14-12-25)27-15-18-29(19-16-27)37(40,41)42)34(47)24-46-32-10-6-8-30(32)36(48)43-33(46)20-17-28-7-5-9-31(38)35(28)39;2*5-1(3(7)8)2(6)4(9)10/h5,7,9,11-16,18-19H,3-4,6,8,10,17,20-24H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid)?

N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid) has a molecular weight of 966.91 g/mol, XLogP of 2.61, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;bis(2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 57388646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).