ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate

C38H43F4N3O5 — CID 59826722

IUPACethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1[C@H](CCn1c(=O)c(-c2cccc(C(C)C)c2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC
InChIInChI=1S/C38H43F4N3O5/c1-6-49-34(46)18-11-21-50-33-17-8-7-14-28(33)32(43-5)19-20-44-36(47)35(27-13-9-12-26(22-27)24(2)3)25(4)45(37(44)48)23-29-30(38(40,41)42)15-10-16-31(29)39/h7-10,12-17,22,24,32,43H,6,11,18-21,23H2,1-5H3/t32-/m0/s1
InChIKeyBSIQSHDRAADNDD-YTTGMZPUSA-N
MW697.77 g/mol
LogP7.39
Rot. Bonds15

About ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate

ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate (PubChem CID 59826722) has the molecular formula C38H43F4N3O5 and a molecular weight of 697.77 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate
PubChem CID59826722
Molecular FormulaC38H43F4N3O5
Molecular Weight697.77 g/mol
Exact Mass697.31
IUPAC Nameethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1[C@H](CCn1c(=O)c(-c2cccc(C(C)C)c2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC
InChIInChI=1S/C38H43F4N3O5/c1-6-49-34(46)18-11-21-50-33-17-8-7-14-28(33)32(43-5)19-20-44-36(47)35(27-13-9-12-26(22-27)24(2)3)25(4)45(37(44)48)23-29-30(38(40,41)42)15-10-16-31(29)39/h7-10,12-17,22,24,32,43H,6,11,18-21,23H2,1-5H3/t32-/m0/s1
InChIKeyBSIQSHDRAADNDD-YTTGMZPUSA-N
XLogP7.39
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.77
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate (CID 59826722) is ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1[C@H](CCn1c(=O)c(-c2cccc(C(C)C)c2)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)NC.
What is the InChIKey of ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate?
The InChIKey is BSIQSHDRAADNDD-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H43F4N3O5/c1-6-49-34(46)18-11-21-50-33-17-8-7-14-28(33)32(43-5)19-20-44-36(47)35(27-13-9-12-26(22-27)24(2)3)25(4)45(37(44)48)23-29-30(38(40,41)42)15-10-16-31(29)39/h7-10,12-17,22,24,32,43H,6,11,18-21,23H2,1-5H3/t32-/m0/s1.
What are the key properties of ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate?
ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate has a molecular weight of 697.77 g/mol, XLogP of 7.39, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1S)-3-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-(3-propan-2-ylphenyl)pyrimidin-1-yl]-1-(methylamino)propyl]phenoxy]butanoate is sourced from PubChem (CID 59826722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).