methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

C22H26ClF3N4O4 — CID 58606739

IUPACmethyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)CC1Nc1c(CC)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H26ClF3N4O4/c1-5-15-18(27-16-10-30(21(32)33-4)11-17(16)34-6-2)20(31)29(3)19(28-15)13-8-7-12(9-14(13)23)22(24,25)26/h7-9,16-17,27H,5-6,10-11H2,1-4H3/t16?,17-/m0/s1
InChIKeyLIGDQYYSDOYEEY-DJNXLDHESA-N
MW502.92 g/mol
LogP3.95
Rot. Bonds6

About methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (PubChem CID 58606739) has the molecular formula C22H26ClF3N4O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
PubChem CID58606739
Molecular FormulaC22H26ClF3N4O4
Molecular Weight502.92 g/mol
Exact Mass502.16
IUPAC Namemethyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)CC1Nc1c(CC)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=1S/C22H26ClF3N4O4/c1-5-15-18(27-16-10-30(21(32)33-4)11-17(16)34-6-2)20(31)29(3)19(28-15)13-8-7-12(9-14(13)23)22(24,25)26/h7-9,16-17,27H,5-6,10-11H2,1-4H3/t16?,17-/m0/s1
InChIKeyLIGDQYYSDOYEEY-DJNXLDHESA-N
XLogP3.95
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (CID 58606739) is methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is CCO[C@H]1CN(C(=O)OC)CC1Nc1c(CC)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O.
What is the InChIKey of methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
The InChIKey is LIGDQYYSDOYEEY-DJNXLDHESA-N. The full InChI is InChI=1S/C22H26ClF3N4O4/c1-5-15-18(27-16-10-30(21(32)33-4)11-17(16)34-6-2)20(31)29(3)19(28-15)13-8-7-12(9-14(13)23)22(24,25)26/h7-9,16-17,27H,5-6,10-11H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?
methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate has a molecular weight of 502.92 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58606739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).